2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide

C31H28ClN3O3S2 — CID 19317360

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)c1ccccc1
InChIInChI=1S/C31H28ClN3O3S2/c1-19-16-27(28(38-3)18-26(19)32)35-30(37)29(22-8-5-4-6-9-22)40-25-11-7-10-24(17-25)34-31(39)33-23-14-12-21(13-15-23)20(2)36/h4-18,29H,1-3H3,(H,35,37)(H2,33,34,39)
InChIKeyFAAXCNQNJRCVMT-UHFFFAOYSA-N
MW590.17 g/mol
LogP8.14
Rot. Bonds9

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide (PubChem CID 19317360) has the molecular formula C31H28ClN3O3S2 and a molecular weight of 590.17 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide
PubChem CID19317360
Molecular FormulaC31H28ClN3O3S2
Molecular Weight590.17 g/mol
Exact Mass589.13
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)c1ccccc1
InChIInChI=1S/C31H28ClN3O3S2/c1-19-16-27(28(38-3)18-26(19)32)35-30(37)29(22-8-5-4-6-9-22)40-25-11-7-10-24(17-25)34-31(39)33-23-14-12-21(13-15-23)20(2)36/h4-18,29H,1-3H3,(H,35,37)(H2,33,34,39)
InChIKeyFAAXCNQNJRCVMT-UHFFFAOYSA-N
XLogP8.14
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.17
LogP ≤ 58.14
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-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904055
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18902615
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317051
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 19317380
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 19317292
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168334
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide
CID 19318265
N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316485

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide (CID 19317360) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide is COc1cc(Cl)c(C)cc1NC(=O)C(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)c1ccccc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide?
The InChIKey is FAAXCNQNJRCVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O3S2/c1-19-16-27(28(38-3)18-26(19)32)35-30(37)29(22-8-5-4-6-9-22)40-25-11-7-10-24(17-25)34-31(39)33-23-14-12-21(13-15-23)20(2)36/h4-18,29H,1-3H3,(H,35,37)(H2,33,34,39).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide has a molecular weight of 590.17 g/mol, XLogP of 8.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 19317360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).