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1003922-03-9 | Butanamide, 2-[[[[(1R,2R)-2-(dipropylamino)cyclohexyl]amino]thioxomethyl]amino]-3,3-dimethyl-N-(1-methylethyl)-, (2S)-
CAS No: 1003922-03-9 Catalog No: AG0001V5 MDL No:
Product Description
Catalog Number:
AG0001V5
Chemical Name:
Butanamide, 2-[[[[(1R,2R)-2-(dipropylamino)cyclohexyl]amino]thioxomethyl]amino]-3,3-dimethyl-N-(1-methylethyl)-, (2S)-
CAS Number:
1003922-03-9
Molecular Formula:
C22H44N4OS
Molecular Weight:
412.6760
IUPAC Name:
(2S)-2-[[(1R,2R)-2-(dipropylamino)cyclohexyl]carbamothioylamino]-3,3-dimethyl-N-propan-2-ylbutanamide
InChI:
InChI=1S/C22H44N4OS/c1-8-14-26(15-9-2)18-13-11-10-12-17(18)24-21(28)25-19(22(5,6)7)20(27)23-16(3)4/h16-19H,8-15H2,1-7H3,(H,23,27)(H2,24,25,28)/t17-,18-,19-/m1/s1
InChI Key:
XULQYZJFCNMXTM-GUDVDZBRSA-N
SMILES:
CCCN([C@@H]1CCCC[C@H]1NC(=S)N[C@@H](C(C)(C)C)C(=O)NC(C)C)CCC
Properties
Complexity:
483
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
412.324g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
412.681g/mol
Monoisotopic Mass:
412.324g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
88.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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