N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C29H27N3OS2 — CID 19316485

IUPACN-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)c1C
InChIInChI=1S/C29H27N3OS2/c1-20-11-9-18-26(21(20)2)32-28(33)27(22-12-5-3-6-13-22)35-25-17-10-16-24(19-25)31-29(34)30-23-14-7-4-8-15-23/h3-19,27H,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyZRPIGRWOGWOBRF-UHFFFAOYSA-N
MW497.69 g/mol
LogP7.58
Rot. Bonds7

About N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19316485) has the molecular formula C29H27N3OS2 and a molecular weight of 497.69 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19316485
Molecular FormulaC29H27N3OS2
Molecular Weight497.69 g/mol
Exact Mass497.16
IUPAC NameN-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)c1C
InChIInChI=1S/C29H27N3OS2/c1-20-11-9-18-26(21(20)2)32-28(33)27(22-12-5-3-6-13-22)35-25-17-10-16-24(19-25)31-29(34)30-23-14-7-4-8-15-23/h3-19,27H,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyZRPIGRWOGWOBRF-UHFFFAOYSA-N
XLogP7.58
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19316794
3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904908
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19316789
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317062
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
3,3-dimethyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907506
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 19318194
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 19317380
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19316485) is N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is Cc1cccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is ZRPIGRWOGWOBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3OS2/c1-20-11-9-18-26(21(20)2)32-28(33)27(22-12-5-3-6-13-22)35-25-17-10-16-24(19-25)31-29(34)30-23-14-7-4-8-15-23/h3-19,27H,1-2H3,(H,32,33)(H2,30,31,34).
What are the key properties of N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 497.69 g/mol, XLogP of 7.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19316485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).