2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide

C16H17NOS — CID 135949408

IUPAC2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide
SMILESCc1ccc(CNC(=S)c2ccc(C)cc2O)cc1
InChIInChI=1S/C16H17NOS/c1-11-3-6-13(7-4-11)10-17-16(19)14-8-5-12(2)9-15(14)18/h3-9,18H,10H2,1-2H3,(H,17,19)
InChIKeyWXMGEBHRGHLPJC-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.47
Rot. Bonds3

About 2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide

2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide (PubChem CID 135949408) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide
PubChem CID135949408
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide
SMILESCc1ccc(CNC(=S)c2ccc(C)cc2O)cc1
InChIInChI=1S/C16H17NOS/c1-11-3-6-13(7-4-11)10-17-16(19)14-8-5-12(2)9-15(14)18/h3-9,18H,10H2,1-2H3,(H,17,19)
InChIKeyWXMGEBHRGHLPJC-UHFFFAOYSA-N
XLogP3.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
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 2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide?
The IUPAC name of 2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide (CID 135949408) is 2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide is Cc1ccc(CNC(=S)c2ccc(C)cc2O)cc1.
What is the InChIKey of 2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide?
The InChIKey is WXMGEBHRGHLPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-11-3-6-13(7-4-11)10-17-16(19)14-8-5-12(2)9-15(14)18/h3-9,18H,10H2,1-2H3,(H,17,19).
What are the key properties of 2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide?
2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide has a molecular weight of 271.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]benzenecarbothioamide is sourced from PubChem (CID 135949408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).