N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide

C19H22N2O2S — CID 973818

IUPACN-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCC(C)c1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C19H22N2O2S/c1-13(2)15-9-10-17(22)16(12-15)20-19(24)21-18(23)11-8-14-6-4-3-5-7-14/h3-7,9-10,12-13,22H,8,11H2,1-2H3,(H2,20,21,23,24)
InChIKeyRNEKLAKLZAYZOO-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.96
Rot. Bonds5

About N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide

N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 973818) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID973818
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCC(C)c1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C19H22N2O2S/c1-13(2)15-9-10-17(22)16(12-15)20-19(24)21-18(23)11-8-14-6-4-3-5-7-14/h3-7,9-10,12-13,22H,8,11H2,1-2H3,(H2,20,21,23,24)
InChIKeyRNEKLAKLZAYZOO-UHFFFAOYSA-N
XLogP3.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.96
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-hydroxyphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 2849603
(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-methylphenyl)carbamothioyl]-3-methylbutanamide
CID 1789996
N-(2-hydroxy-5-phenylphenyl)-4-phenylbutanamide
CID 44454499
N-{[(2-hydroxy-4-methylphenyl)amino]carbonothioyl}-2-phenylacetamide
CID 884131

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide (CID 973818) is N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide is CC(C)c1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1.
What is the InChIKey of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is RNEKLAKLZAYZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13(2)15-9-10-17(22)16(12-15)20-19(24)21-18(23)11-8-14-6-4-3-5-7-14/h3-7,9-10,12-13,22H,8,11H2,1-2H3,(H2,20,21,23,24).
What are the key properties of N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide?
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 342.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 973818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).