4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide

C16H18N2OS — CID 886126

IUPAC4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide
SMILESCOc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C16H18N2OS/c1-18(2)14-8-4-12(5-9-14)16(20)17-13-6-10-15(19-3)11-7-13/h4-11H,1-3H3,(H,17,20)
InChIKeyWGENABLHZGLBAA-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.55
Rot. Bonds4

About 4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide

4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide (PubChem CID 886126) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide
PubChem CID886126
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide
SMILESCOc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C16H18N2OS/c1-18(2)14-8-4-12(5-9-14)16(20)17-13-6-10-15(19-3)11-7-13/h4-11H,1-3H3,(H,17,20)
InChIKeyWGENABLHZGLBAA-UHFFFAOYSA-N
XLogP3.55
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.55
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 4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide?
The IUPAC name of 4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide (CID 886126) is 4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide.
What is the SMILES notation for 4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide?
The canonical SMILES for 4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide is COc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide?
The InChIKey is WGENABLHZGLBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-18(2)14-8-4-12(5-9-14)16(20)17-13-6-10-15(19-3)11-7-13/h4-11H,1-3H3,(H,17,20).
What are the key properties of 4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide?
4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide is sourced from PubChem (CID 886126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).