N-(3,4-dimethoxyphenyl)benzenecarbothioamide

C15H15NO2S — CID 10061849

IUPACN-(3,4-dimethoxyphenyl)benzenecarbothioamide
SMILESCOc1ccc(NC(=S)c2ccccc2)cc1OC
InChIInChI=1S/C15H15NO2S/c1-17-13-9-8-12(10-14(13)18-2)16-15(19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)
InChIKeySGUWIDRINDXTGN-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.49
Rot. Bonds4

About N-(3,4-dimethoxyphenyl)benzenecarbothioamide

N-(3,4-dimethoxyphenyl)benzenecarbothioamide (PubChem CID 10061849) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)benzenecarbothioamide
PubChem CID10061849
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC NameN-(3,4-dimethoxyphenyl)benzenecarbothioamide
SMILESCOc1ccc(NC(=S)c2ccccc2)cc1OC
InChIInChI=1S/C15H15NO2S/c1-17-13-9-8-12(10-14(13)18-2)16-15(19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)
InChIKeySGUWIDRINDXTGN-UHFFFAOYSA-N
XLogP3.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethoxyphenyl)benzenecarbothioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)benzenecarbothioamide (CID 10061849) is N-(3,4-dimethoxyphenyl)benzenecarbothioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)benzenecarbothioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)benzenecarbothioamide is COc1ccc(NC(=S)c2ccccc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)benzenecarbothioamide?
The InChIKey is SGUWIDRINDXTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-17-13-9-8-12(10-14(13)18-2)16-15(19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19).
What are the key properties of N-(3,4-dimethoxyphenyl)benzenecarbothioamide?
N-(3,4-dimethoxyphenyl)benzenecarbothioamide has a molecular weight of 273.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)benzenecarbothioamide is sourced from PubChem (CID 10061849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).