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6978-63-8 | N-[2-(1-CYCLOHEXENYL)ETHYLTHIOCARBAMOYL]-3-IODO-4-METHYL-BENZAMIDE
CAS No: 6978-63-8 Catalog No: AG005TMS MDL No:
Product Description
Catalog Number:
AG005TMS
Chemical Name:
N-[2-(1-CYCLOHEXENYL)ETHYLTHIOCARBAMOYL]-3-IODO-4-METHYL-BENZAMIDE
CAS Number:
6978-63-8
Molecular Formula:
C17H21IN2OS
Molecular Weight:
428.3309
IUPAC Name:
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-iodo-4-methylbenzamide
InChI:
InChI=1S/C17H21IN2OS/c1-12-7-8-14(11-15(12)18)16(21)20-17(22)19-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,19,20,21,22)
InChI Key:
YLOXPKROIPDKQJ-UHFFFAOYSA-N
SMILES:
S=C(NC(=O)c1ccc(c(c1)I)C)NCCC1=CCCCC1
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.042g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
428.332g/mol
Monoisotopic Mass:
428.042g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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