N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide

C12H16N2O2S — CID 958638

IUPACN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C12H16N2O2S/c1-7(2)11(16)14-12(17)13-9-6-8(3)4-5-10(9)15/h4-7,15H,1-3H3,(H2,13,14,16,17)
InChIKeyNWROZMCHSWDPQH-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.17
Rot. Bonds2

About N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide (PubChem CID 958638) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide
PubChem CID958638
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C12H16N2O2S/c1-7(2)11(16)14-12(17)13-9-6-8(3)4-5-10(9)15/h4-7,15H,1-3H3,(H2,13,14,16,17)
InChIKeyNWROZMCHSWDPQH-UHFFFAOYSA-N
XLogP2.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.17
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

NS-1643
CID 10177784
N-(2-Hydroxy-5-methylphenyl)acetamide
CID 292583
(E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 773768
2-Hexyl-N-(2-hydroxy-5-methylphenyl)decanamide
CID 58720637
(E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786686
N-{[(2-hydroxy-3,5-dimethylphenyl)amino]carbonothioyl}-2-phenylacetamide
CID 798461
N-(2-hydroxy-5-methylphenyl)cyclohexanecarboxamide
CID 849113
4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide
CID 5064069
Urea, 1-benzoyl-3-(o-hydroxyphenyl)-2-thio-
CID 872065
3-cyclohexyl-N-(2-hydroxy-5-methylphenyl)propanamide
CID 888352
N-{[(2-hydroxy-5-isopropylphenyl)amino]carbonothioyl}-3-phenylpropanamide
CID 973818
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-methylbutanamide
CID 1789996

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide (CID 958638) is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide is Cc1ccc(O)c(NC(=S)NC(=O)C(C)C)c1.
What is the InChIKey of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide?
The InChIKey is NWROZMCHSWDPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-7(2)11(16)14-12(17)13-9-6-8(3)4-5-10(9)15/h4-7,15H,1-3H3,(H2,13,14,16,17).
What are the key properties of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide?
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide has a molecular weight of 252.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 958638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).