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

C27H22N4OS3 — CID 19317591

IUPACN-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCc1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3scc(-c4ccccc4)c3C#N)c2)cc1
InChIInChI=1S/C27H22N4OS3/c1-18-10-12-20(13-11-18)29-27(33)30-21-8-5-9-22(14-21)34-17-25(32)31-26-23(15-28)24(16-35-26)19-6-3-2-4-7-19/h2-14,16H,17H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyYKFGQNADWXPOLL-UHFFFAOYSA-N
MW514.70 g/mol
LogP7.13
Rot. Bonds7

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

N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide (PubChem CID 19317591) has the molecular formula C27H22N4OS3 and a molecular weight of 514.70 g/mol. Its IUPAC name is N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
PubChem CID19317591
Molecular FormulaC27H22N4OS3
Molecular Weight514.70 g/mol
Exact Mass514.10
IUPAC NameN-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCc1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3scc(-c4ccccc4)c3C#N)c2)cc1
InChIInChI=1S/C27H22N4OS3/c1-18-10-12-20(13-11-18)29-27(33)30-21-8-5-9-22(14-21)34-17-25(32)31-26-23(15-28)24(16-35-26)19-6-3-2-4-7-19/h2-14,16H,17H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyYKFGQNADWXPOLL-UHFFFAOYSA-N
XLogP7.13
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 57.13
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-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897614
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18911138
N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317525
N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19050744
N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19322396
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide
CID 19317883
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317572
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911600
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18911037
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911598
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18909651

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide (CID 19317591) is N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide is Cc1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3scc(-c4ccccc4)c3C#N)c2)cc1.
What is the InChIKey of N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The InChIKey is YKFGQNADWXPOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4OS3/c1-18-10-12-20(13-11-18)29-27(33)30-21-8-5-9-22(14-21)34-17-25(32)31-26-23(15-28)24(16-35-26)19-6-3-2-4-7-19/h2-14,16H,17H2,1H3,(H,31,32)(H2,29,30,33).
What are the key properties of N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide has a molecular weight of 514.70 g/mol, XLogP of 7.13, 7 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-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide is sourced from PubChem (CID 19317591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).