N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide

C20H14Cl2N2OS — CID 2209802

IUPACN-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H14Cl2N2OS/c21-17-11-10-16(12-18(17)22)23-20(26)24-19(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,23,24,25,26)
InChIKeyHTCYOZNKAGMUSX-UHFFFAOYSA-N
MW401.32 g/mol
LogP5.79
Rot. Bonds3

About N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide

N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide (PubChem CID 2209802) has the molecular formula C20H14Cl2N2OS and a molecular weight of 401.32 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
PubChem CID2209802
Molecular FormulaC20H14Cl2N2OS
Molecular Weight401.32 g/mol
Exact Mass400.02
IUPAC NameN-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H14Cl2N2OS/c21-17-11-10-16(12-18(17)22)23-20(26)24-19(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,23,24,25,26)
InChIKeyHTCYOZNKAGMUSX-UHFFFAOYSA-N
XLogP5.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide
CID 91286283
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
CID 17115563
4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471579
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21232939
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide (CID 2209802) is N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide is O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide?
The InChIKey is HTCYOZNKAGMUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2OS/c21-17-11-10-16(12-18(17)22)23-20(26)24-19(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,23,24,25,26).
What are the key properties of N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide?
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide has a molecular weight of 401.32 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 2209802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).