N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide

C17H18N2O2S — CID 7325861

IUPACN-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2cc(C)c(C)cc2O)c1
InChIInChI=1S/C17H18N2O2S/c1-10-5-4-6-13(7-10)16(21)19-17(22)18-14-8-11(2)12(3)9-15(14)20/h4-9,20H,1-3H3,(H2,18,19,21,22)
InChIKeyCXRUEFDAKWPKKD-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.44
Rot. Bonds2

About N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide

N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide (PubChem CID 7325861) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
PubChem CID7325861
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2cc(C)c(C)cc2O)c1
InChIInChI=1S/C17H18N2O2S/c1-10-5-4-6-13(7-10)16(21)19-17(22)18-14-8-11(2)12(3)9-15(14)20/h4-9,20H,1-3H3,(H2,18,19,21,22)
InChIKeyCXRUEFDAKWPKKD-UHFFFAOYSA-N
XLogP3.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
CID 884883
3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
CID 884998
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 834971
N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide
CID 905209
N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbenzamide
CID 5120746
N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 90205274
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 884841
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 1344884
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]acetamide
CID 17099992
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 881340
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 54781857

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide (CID 7325861) is N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)Nc2cc(C)c(C)cc2O)c1.
What is the InChIKey of N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide?
The InChIKey is CXRUEFDAKWPKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-10-5-4-6-13(7-10)16(21)19-17(22)18-14-8-11(2)12(3)9-15(14)20/h4-9,20H,1-3H3,(H2,18,19,21,22).
What are the key properties of N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide?
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide has a molecular weight of 314.41 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 7325861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).