N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C28H24ClN3OS2 — CID 19712857

IUPACN-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C28H24ClN3OS2/c1-19-12-13-21(29)18-25(19)32-27(33)26(20-8-4-2-5-9-20)35-24-16-14-23(15-17-24)31-28(34)30-22-10-6-3-7-11-22/h2-18,26H,1H3,(H,32,33)(H2,30,31,34)
InChIKeyOZUNGWRRSYUDBX-UHFFFAOYSA-N
MW518.11 g/mol
LogP7.93
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19712857) has the molecular formula C28H24ClN3OS2 and a molecular weight of 518.11 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19712857
Molecular FormulaC28H24ClN3OS2
Molecular Weight518.11 g/mol
Exact Mass517.10
IUPAC NameN-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C28H24ClN3OS2/c1-19-12-13-21(29)18-25(19)32-27(33)26(20-8-4-2-5-9-20)35-24-16-14-23(15-17-24)31-28(34)30-22-10-6-3-7-11-22/h2-18,26H,1H3,(H,32,33)(H2,30,31,34)
InChIKeyOZUNGWRRSYUDBX-UHFFFAOYSA-N
XLogP7.93
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.11
LogP ≤ 57.93
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-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712860
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21168191
N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712703
N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712850
N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384068
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 21167548
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904038
N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316485
N-(4-methoxyphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712887
N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384908
2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 22780313
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 19317380

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19712857) is N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is Cc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is OZUNGWRRSYUDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3OS2/c1-19-12-13-21(29)18-25(19)32-27(33)26(20-8-4-2-5-9-20)35-24-16-14-23(15-17-24)31-28(34)30-22-10-6-3-7-11-22/h2-18,26H,1H3,(H,32,33)(H2,30,31,34).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 518.11 g/mol, XLogP of 7.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19712857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).