N-(4-methoxyphenyl)benzenecarbothioamide

C14H13NOS — CID 805406

IUPACN-(4-methoxyphenyl)benzenecarbothioamide
SMILESCOc1ccc(NC(=S)c2ccccc2)cc1
InChIInChI=1S/C14H13NOS/c1-16-13-9-7-12(8-10-13)15-14(17)11-5-3-2-4-6-11/h2-10H,1H3,(H,15,17)
InChIKeyHGBOOZXXUFQBLX-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.48
Rot. Bonds3

About N-(4-methoxyphenyl)benzenecarbothioamide

N-(4-methoxyphenyl)benzenecarbothioamide (PubChem CID 805406) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is N-(4-methoxyphenyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)benzenecarbothioamide
PubChem CID805406
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC NameN-(4-methoxyphenyl)benzenecarbothioamide
SMILESCOc1ccc(NC(=S)c2ccccc2)cc1
InChIInChI=1S/C14H13NOS/c1-16-13-9-7-12(8-10-13)15-14(17)11-5-3-2-4-6-11/h2-10H,1H3,(H,15,17)
InChIKeyHGBOOZXXUFQBLX-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
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-(4-methoxyphenyl)benzenecarbothioamide?
The IUPAC name of N-(4-methoxyphenyl)benzenecarbothioamide (CID 805406) is N-(4-methoxyphenyl)benzenecarbothioamide.
What is the SMILES notation for N-(4-methoxyphenyl)benzenecarbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)benzenecarbothioamide is COc1ccc(NC(=S)c2ccccc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)benzenecarbothioamide?
The InChIKey is HGBOOZXXUFQBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-16-13-9-7-12(8-10-13)15-14(17)11-5-3-2-4-6-11/h2-10H,1H3,(H,15,17).
What are the key properties of N-(4-methoxyphenyl)benzenecarbothioamide?
N-(4-methoxyphenyl)benzenecarbothioamide has a molecular weight of 243.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)benzenecarbothioamide is sourced from PubChem (CID 805406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).