2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide

C29H24N4O2S3 — CID 19317883

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3scc(-c4ccccc4)c3C#N)c2)cc1
InChIInChI=1S/C29H24N4O2S3/c1-18(34)20-11-13-22(14-12-20)31-29(36)32-23-9-6-10-24(15-23)38-19(2)27(35)33-28-25(16-30)26(17-37-28)21-7-4-3-5-8-21/h3-15,17,19H,1-2H3,(H,33,35)(H2,31,32,36)
InChIKeyBHSVHDKFXVXUCK-UHFFFAOYSA-N
MW556.74 g/mol
LogP7.42
Rot. Bonds8

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide (PubChem CID 19317883) has the molecular formula C29H24N4O2S3 and a molecular weight of 556.74 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide
PubChem CID19317883
Molecular FormulaC29H24N4O2S3
Molecular Weight556.74 g/mol
Exact Mass556.11
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3scc(-c4ccccc4)c3C#N)c2)cc1
InChIInChI=1S/C29H24N4O2S3/c1-18(34)20-11-13-22(14-12-20)31-29(36)32-23-9-6-10-24(15-23)38-19(2)27(35)33-28-25(16-30)26(17-37-28)21-7-4-3-5-8-21/h3-15,17,19H,1-2H3,(H,33,35)(H2,31,32,36)
InChIKeyBHSVHDKFXVXUCK-UHFFFAOYSA-N
XLogP7.42
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317525
4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898241
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911369
2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897581
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911499
ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19317880
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171
4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18897975
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18909651
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19317884
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18910839

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide (CID 19317883) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3scc(-c4ccccc4)c3C#N)c2)cc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide?
The InChIKey is BHSVHDKFXVXUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S3/c1-18(34)20-11-13-22(14-12-20)31-29(36)32-23-9-6-10-24(15-23)38-19(2)27(35)33-28-25(16-30)26(17-37-28)21-7-4-3-5-8-21/h3-15,17,19H,1-2H3,(H,33,35)(H2,31,32,36).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide has a molecular weight of 556.74 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide is sourced from PubChem (CID 19317883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).