N,N-diphenylbenzenecarbothioamide

C19H15NS — CID 804613

IUPACN,N-diphenylbenzenecarbothioamide
SMILESS=C(c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H15NS/c21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyLSRNUEQABARJTA-UHFFFAOYSA-N
MW289.40 g/mol
LogP5.20
Rot. Bonds3

About N,N-diphenylbenzenecarbothioamide

N,N-diphenylbenzenecarbothioamide (PubChem CID 804613) has the molecular formula C19H15NS and a molecular weight of 289.40 g/mol. Its IUPAC name is N,N-diphenylbenzenecarbothioamide.

Molecular Properties

Compound NameN,N-diphenylbenzenecarbothioamide
PubChem CID804613
Molecular FormulaC19H15NS
Molecular Weight289.40 g/mol
Exact Mass289.09
IUPAC NameN,N-diphenylbenzenecarbothioamide
SMILESS=C(c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H15NS/c21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyLSRNUEQABARJTA-UHFFFAOYSA-N
XLogP5.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,N-diphenylbenzenecarbothioamide?
The IUPAC name of N,N-diphenylbenzenecarbothioamide (CID 804613) is N,N-diphenylbenzenecarbothioamide.
What is the SMILES notation for N,N-diphenylbenzenecarbothioamide?
The canonical SMILES for N,N-diphenylbenzenecarbothioamide is S=C(c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-diphenylbenzenecarbothioamide?
The InChIKey is LSRNUEQABARJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NS/c21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H.
What are the key properties of N,N-diphenylbenzenecarbothioamide?
N,N-diphenylbenzenecarbothioamide has a molecular weight of 289.40 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenylbenzenecarbothioamide is sourced from PubChem (CID 804613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).