N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C21H17Cl2N3OS2 — CID 19316337

IUPACN-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2N3OS2/c22-14-9-10-19(18(23)11-14)26-20(27)13-29-17-8-4-7-16(12-17)25-21(28)24-15-5-2-1-3-6-15/h1-12H,13H2,(H,26,27)(H2,24,25,28)
InChIKeyYHBUHPNSGXQVEN-UHFFFAOYSA-N
MW462.43 g/mol
LogP6.53
Rot. Bonds6

About N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19316337) has the molecular formula C21H17Cl2N3OS2 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19316337
Molecular FormulaC21H17Cl2N3OS2
Molecular Weight462.43 g/mol
Exact Mass461.02
IUPAC NameN-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2N3OS2/c22-14-9-10-19(18(23)11-14)26-20(27)13-29-17-8-4-7-16(12-17)25-21(28)24-15-5-2-1-3-6-15/h1-12H,13H2,(H,26,27)(H2,24,25,28)
InChIKeyYHBUHPNSGXQVEN-UHFFFAOYSA-N
XLogP6.53
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 56.53
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-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316382
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316356
N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712782
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316670
4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896492
N-(4-iodophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316369
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316362
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 18902448
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19316337) is N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is YHBUHPNSGXQVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3OS2/c22-14-9-10-19(18(23)11-14)26-20(27)13-29-17-8-4-7-16(12-17)25-21(28)24-15-5-2-1-3-6-15/h1-12H,13H2,(H,26,27)(H2,24,25,28).
What are the key properties of N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 462.43 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19316337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).