2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide

C30H26N4O4S2 — CID 19317380

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c3ccccc3)c2)cc1
InChIInChI=1S/C30H26N4O4S2/c1-19-11-16-25(34(37)38)18-27(19)33-29(36)28(22-7-4-3-5-8-22)40-26-10-6-9-24(17-26)32-30(39)31-23-14-12-21(13-15-23)20(2)35/h3-18,28H,1-2H3,(H,33,36)(H2,31,32,39)
InChIKeyDKKBRJBDFPFEQG-UHFFFAOYSA-N
MW570.70 g/mol
LogP7.39
Rot. Bonds9

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide (PubChem CID 19317380) has the molecular formula C30H26N4O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
PubChem CID19317380
Molecular FormulaC30H26N4O4S2
Molecular Weight570.70 g/mol
Exact Mass570.14
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c3ccccc3)c2)cc1
InChIInChI=1S/C30H26N4O4S2/c1-19-11-16-25(34(37)38)18-27(19)33-29(36)28(22-7-4-3-5-8-22)40-26-10-6-9-24(17-26)32-30(39)31-23-14-12-21(13-15-23)20(2)35/h3-18,28H,1-2H3,(H,33,36)(H2,31,32,39)
InChIKeyDKKBRJBDFPFEQG-UHFFFAOYSA-N
XLogP7.39
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905227
2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 22780313
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21169111
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 19317360
4-methyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907242
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-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316485
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide
CID 19318279

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide (CID 19317380) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c3ccccc3)c2)cc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide?
The InChIKey is DKKBRJBDFPFEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S2/c1-19-11-16-25(34(37)38)18-27(19)33-29(36)28(22-7-4-3-5-8-22)40-26-10-6-9-24(17-26)32-30(39)31-23-14-12-21(13-15-23)20(2)35/h3-18,28H,1-2H3,(H,33,36)(H2,31,32,39).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide has a molecular weight of 570.70 g/mol, XLogP of 7.39, 9 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-(2-methyl-5-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 19317380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).