N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C21H18ClN3OS2 — CID 19712782

IUPACN-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)Nc1ccccc1Cl
InChIInChI=1S/C21H18ClN3OS2/c22-18-8-4-5-9-19(18)25-20(26)14-28-17-12-10-16(11-13-17)24-21(27)23-15-6-2-1-3-7-15/h1-13H,14H2,(H,25,26)(H2,23,24,27)
InChIKeyLVRCWXLSPJVFBW-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.88
Rot. Bonds6

About N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19712782) has the molecular formula C21H18ClN3OS2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19712782
Molecular FormulaC21H18ClN3OS2
Molecular Weight427.98 g/mol
Exact Mass427.06
IUPAC NameN-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)Nc1ccccc1Cl
InChIInChI=1S/C21H18ClN3OS2/c22-18-8-4-5-9-19(18)25-20(26)14-28-17-12-10-16(11-13-17)24-21(27)23-15-6-2-1-3-7-15/h1-13H,14H2,(H,25,26)(H2,23,24,27)
InChIKeyLVRCWXLSPJVFBW-UHFFFAOYSA-N
XLogP5.88
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.88
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-(4-fluorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712820
N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712821
N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316337
N-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775724
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
N-(2-chlorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2708525
N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712816
N-(2-chlorophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498952
N-(2-chlorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 22782055
2-[[2-(4-acetamidophenyl)sulfanylacetyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 2482106
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316356
2-[[2-(2-chloroanilino)-2-oxoethyl]disulfanyl]-N-(2-chlorophenyl)acetamide
CID 71330084

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19712782) is N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is LVRCWXLSPJVFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS2/c22-18-8-4-5-9-19(18)25-20(26)14-28-17-12-10-16(11-13-17)24-21(27)23-15-6-2-1-3-7-15/h1-13H,14H2,(H,25,26)(H2,23,24,27).
What are the key properties of N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 427.98 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19712782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).