N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide

C28H24ClN3O2S2 — CID 19317051

IUPACN-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccc(Cl)cc2)c2ccccc2)c1
InChIInChI=1S/C28H24ClN3O2S2/c1-34-25-13-6-5-12-24(25)32-28(35)31-22-10-7-11-23(18-22)36-26(19-8-3-2-4-9-19)27(33)30-21-16-14-20(29)15-17-21/h2-18,26H,1H3,(H,30,33)(H2,31,32,35)
InChIKeyVHMNXCRSXKKODG-UHFFFAOYSA-N
MW534.11 g/mol
LogP7.63
Rot. Bonds8

About N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide

N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide (PubChem CID 19317051) has the molecular formula C28H24ClN3O2S2 and a molecular weight of 534.11 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
PubChem CID19317051
Molecular FormulaC28H24ClN3O2S2
Molecular Weight534.11 g/mol
Exact Mass533.10
IUPAC NameN-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccc(Cl)cc2)c2ccccc2)c1
InChIInChI=1S/C28H24ClN3O2S2/c1-34-25-13-6-5-12-24(25)32-28(35)31-22-10-7-11-23(18-22)36-26(19-8-3-2-4-9-19)27(33)30-21-16-14-20(29)15-17-21/h2-18,26H,1H3,(H,30,33)(H2,31,32,35)
InChIKeyVHMNXCRSXKKODG-UHFFFAOYSA-N
XLogP7.63
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.11
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 19318194
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 19317104
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317062
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 19318196
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19316164
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 19317360
2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896086

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide (CID 19317051) is N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide is COc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccc(Cl)cc2)c2ccccc2)c1.
What is the InChIKey of N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
The InChIKey is VHMNXCRSXKKODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2S2/c1-34-25-13-6-5-12-24(25)32-28(35)31-22-10-7-11-23(18-22)36-26(19-8-3-2-4-9-19)27(33)30-21-16-14-20(29)15-17-21/h2-18,26H,1H3,(H,30,33)(H2,31,32,35).
What are the key properties of N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide has a molecular weight of 534.11 g/mol, XLogP of 7.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 19317051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).