2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide

C31H29N3O3S2 — CID 19317382

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)c2ccccc2)cc1
InChIInChI=1S/C31H29N3O3S2/c1-3-37-27-18-16-24(17-19-27)32-30(36)29(23-8-5-4-6-9-23)39-28-11-7-10-26(20-28)34-31(38)33-25-14-12-22(13-15-25)21(2)35/h4-20,29H,3H2,1-2H3,(H,32,36)(H2,33,34,38)
InChIKeyXYVXBNKLHKPJSL-UHFFFAOYSA-N
MW555.73 g/mol
LogP7.57
Rot. Bonds10

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide (PubChem CID 19317382) has the molecular formula C31H29N3O3S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
PubChem CID19317382
Molecular FormulaC31H29N3O3S2
Molecular Weight555.73 g/mol
Exact Mass555.17
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)c2ccccc2)cc1
InChIInChI=1S/C31H29N3O3S2/c1-3-37-27-18-16-24(17-19-27)32-30(36)29(23-8-5-4-6-9-23)39-28-11-7-10-26(20-28)34-31(38)33-25-14-12-22(13-15-25)21(2)35/h4-20,29H,3H2,1-2H3,(H,32,36)(H2,33,34,38)
InChIKeyXYVXBNKLHKPJSL-UHFFFAOYSA-N
XLogP7.57
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 57.57
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

N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
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
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide
CID 19318279
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 19318270
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19317394

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide (CID 19317382) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide is CCOc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)c2ccccc2)cc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide?
The InChIKey is XYVXBNKLHKPJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S2/c1-3-37-27-18-16-24(17-19-27)32-30(36)29(23-8-5-4-6-9-23)39-28-11-7-10-26(20-28)34-31(38)33-25-14-12-22(13-15-25)21(2)35/h4-20,29H,3H2,1-2H3,(H,32,36)(H2,33,34,38).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide has a molecular weight of 555.73 g/mol, XLogP of 7.57, 10 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-ethoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 19317382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).