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29635-94-7 | Thiourea, N-[4-[(4S)-5-oxo-1-phenyl-2-thioxo-4-imidazolidinyl]butyl]-N'-phenyl-
CAS No: 29635-94-7 Catalog No: AG002YYS MDL No:MFCD00151476
Product Description
Catalog Number:
AG002YYS
Chemical Name:
Thiourea, N-[4-[(4S)-5-oxo-1-phenyl-2-thioxo-4-imidazolidinyl]butyl]-N'-phenyl-
CAS Number:
29635-94-7
Molecular Formula:
C20H22N4OS2
Molecular Weight:
398.5449
MDL Number:
MFCD00151476
IUPAC Name:
1-[4-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]butyl]-3-phenylthiourea
InChI:
InChI=1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)/t17-/m0/s1
InChI Key:
BUPYRERCBPFRFM-KRWDZBQOSA-N
SMILES:
S=C(Nc1ccccc1)NCCCC[C@@H]1NC(=S)N(C1=O)c1ccccc1
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
398.124g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
398.543g/mol
Monoisotopic Mass:
398.124g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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