N-(4-methylphenyl)benzenecarbothioamide

C14H13NS — CID 804617

IUPACN-(4-methylphenyl)benzenecarbothioamide
SMILESCc1ccc(NC(=S)c2ccccc2)cc1
InChIInChI=1S/C14H13NS/c1-11-7-9-13(10-8-11)15-14(16)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)
InChIKeyRVDURXDDOJZAQB-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.78
Rot. Bonds2

About N-(4-methylphenyl)benzenecarbothioamide

N-(4-methylphenyl)benzenecarbothioamide (PubChem CID 804617) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is N-(4-methylphenyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(4-methylphenyl)benzenecarbothioamide
PubChem CID804617
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC NameN-(4-methylphenyl)benzenecarbothioamide
SMILESCc1ccc(NC(=S)c2ccccc2)cc1
InChIInChI=1S/C14H13NS/c1-11-7-9-13(10-8-11)15-14(16)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)
InChIKeyRVDURXDDOJZAQB-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
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-(4-methylphenyl)benzenecarbothioamide?
The IUPAC name of N-(4-methylphenyl)benzenecarbothioamide (CID 804617) is N-(4-methylphenyl)benzenecarbothioamide.
What is the SMILES notation for N-(4-methylphenyl)benzenecarbothioamide?
The canonical SMILES for N-(4-methylphenyl)benzenecarbothioamide is Cc1ccc(NC(=S)c2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)benzenecarbothioamide?
The InChIKey is RVDURXDDOJZAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS/c1-11-7-9-13(10-8-11)15-14(16)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16).
What are the key properties of N-(4-methylphenyl)benzenecarbothioamide?
N-(4-methylphenyl)benzenecarbothioamide has a molecular weight of 227.33 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)benzenecarbothioamide is sourced from PubChem (CID 804617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).