N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C32H24N4OS3 — CID 19317525

IUPACN-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESN#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=S)Nc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C32H24N4OS3/c33-20-27-28(22-11-4-1-5-12-22)21-39-31(27)36-30(37)29(23-13-6-2-7-14-23)40-26-18-10-17-25(19-26)35-32(38)34-24-15-8-3-9-16-24/h1-19,21,29H,(H,36,37)(H2,34,35,38)
InChIKeyDRBLDWNXQLVQJX-UHFFFAOYSA-N
MW576.77 g/mol
LogP8.57
Rot. Bonds8

About N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19317525) has the molecular formula C32H24N4OS3 and a molecular weight of 576.77 g/mol. Its IUPAC name is N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19317525
Molecular FormulaC32H24N4OS3
Molecular Weight576.77 g/mol
Exact Mass576.11
IUPAC NameN-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESN#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=S)Nc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C32H24N4OS3/c33-20-27-28(22-11-4-1-5-12-22)21-39-31(27)36-30(37)29(23-13-6-2-7-14-23)40-26-18-10-17-25(19-26)35-32(38)34-24-15-8-3-9-16-24/h1-19,21,29H,(H,36,37)(H2,34,35,38)
InChIKeyDRBLDWNXQLVQJX-UHFFFAOYSA-N
XLogP8.57
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897680
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911600
N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 18910940
3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18910544
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911598
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide
CID 19317883
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18910676
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18911466
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18911994
N-[(Z)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19052396
N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317591
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317502

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19317525) is N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is N#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=S)Nc2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is DRBLDWNXQLVQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4OS3/c33-20-27-28(22-11-4-1-5-12-22)21-39-31(27)36-30(37)29(23-13-6-2-7-14-23)40-26-18-10-17-25(19-26)35-32(38)34-24-15-8-3-9-16-24/h1-19,21,29H,(H,36,37)(H2,34,35,38).
What are the key properties of N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 576.77 g/mol, XLogP of 8.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19317525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).