N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide

C15H15NOS — CID 135957247

IUPACN-benzyl-2-hydroxy-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(=S)NCc2ccccc2)c(O)c1
InChIInChI=1S/C15H15NOS/c1-11-7-8-13(14(17)9-11)15(18)16-10-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,16,18)
InChIKeyXZJXSAHEYULAOL-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.17
Rot. Bonds3

About N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide

N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide (PubChem CID 135957247) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-benzyl-2-hydroxy-4-methylbenzenecarbothioamide
PubChem CID135957247
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC NameN-benzyl-2-hydroxy-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(=S)NCc2ccccc2)c(O)c1
InChIInChI=1S/C15H15NOS/c1-11-7-8-13(14(17)9-11)15(18)16-10-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,16,18)
InChIKeyXZJXSAHEYULAOL-UHFFFAOYSA-N
XLogP3.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.17
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 N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide?
The IUPAC name of N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide (CID 135957247) is N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide.
What is the SMILES notation for N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide?
The canonical SMILES for N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide is Cc1ccc(C(=S)NCc2ccccc2)c(O)c1.
What is the InChIKey of N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide?
The InChIKey is XZJXSAHEYULAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-11-7-8-13(14(17)9-11)15(18)16-10-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,16,18).
What are the key properties of N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide?
N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide has a molecular weight of 257.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-hydroxy-4-methylbenzenecarbothioamide is sourced from PubChem (CID 135957247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).