N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C27H21Cl2N3OS2 — CID 19712860

IUPACN-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(Nc1cc(Cl)ccc1Cl)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C27H21Cl2N3OS2/c28-19-11-16-23(29)24(17-19)32-26(33)25(18-7-3-1-4-8-18)35-22-14-12-21(13-15-22)31-27(34)30-20-9-5-2-6-10-20/h1-17,25H,(H,32,33)(H2,30,31,34)
InChIKeyOEHGHOAKJDAHAN-UHFFFAOYSA-N
MW538.53 g/mol
LogP8.27
Rot. Bonds7

About N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19712860) has the molecular formula C27H21Cl2N3OS2 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19712860
Molecular FormulaC27H21Cl2N3OS2
Molecular Weight538.53 g/mol
Exact Mass537.05
IUPAC NameN-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(Nc1cc(Cl)ccc1Cl)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C27H21Cl2N3OS2/c28-19-11-16-23(29)24(17-19)32-26(33)25(18-7-3-1-4-8-18)35-22-14-12-21(13-15-22)31-27(34)30-20-9-5-2-6-10-20/h1-17,25H,(H,32,33)(H2,30,31,34)
InChIKeyOEHGHOAKJDAHAN-UHFFFAOYSA-N
XLogP8.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 58.27
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-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712857
N-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23101325
2-(3-acetamidophenyl)sulfanyl-N-(2,5-dichlorophenyl)-2-phenylacetamide
CID 18901161
N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712703
8-[[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786606
N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712850
2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21169072
4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897213
2-[[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785345
N-(4-methoxyphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712887
N-(2-chlorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904145
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 21167548

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19712860) is N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(Nc1cc(Cl)ccc1Cl)C(Sc1ccc(NC(=S)Nc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is OEHGHOAKJDAHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3OS2/c28-19-11-16-23(29)24(17-19)32-26(33)25(18-7-3-1-4-8-18)35-22-14-12-21(13-15-22)31-27(34)30-20-9-5-2-6-10-20/h1-17,25H,(H,32,33)(H2,30,31,34).
What are the key properties of N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 538.53 g/mol, XLogP of 8.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19712860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).