N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide

C15H12Cl2N2OS — CID 2905667

IUPACN-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2OS/c16-12-7-6-11(9-13(12)17)18-15(21)19-14(20)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,19,20,21)
InChIKeyKMCQCGHZDCMQMS-UHFFFAOYSA-N
MW339.25 g/mol
LogP4.05
Rot. Bonds3

About N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide

N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide (PubChem CID 2905667) has the molecular formula C15H12Cl2N2OS and a molecular weight of 339.25 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide
PubChem CID2905667
Molecular FormulaC15H12Cl2N2OS
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC NameN-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2OS/c16-12-7-6-11(9-13(12)17)18-15(21)19-14(20)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,19,20,21)
InChIKeyKMCQCGHZDCMQMS-UHFFFAOYSA-N
XLogP4.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide (CID 2905667) is N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide?
The InChIKey is KMCQCGHZDCMQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2OS/c16-12-7-6-11(9-13(12)17)18-15(21)19-14(20)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,19,20,21).
What are the key properties of N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide?
N-[(3,4-dichlorophenyl)carbamothioyl]-2-phenylacetamide has a molecular weight of 339.25 g/mol, XLogP of 4.05, 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]-2-phenylacetamide is sourced from PubChem (CID 2905667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).