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

C17H18N2O2S — CID 916916

IUPACN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C17H18N2O2S/c1-12-7-9-15(20)14(11-12)18-17(22)19-16(21)10-8-13-5-3-2-4-6-13/h2-7,9,11,20H,8,10H2,1H3,(H2,18,19,21,22)
InChIKeyJDQHGRXHLIVOHY-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.15
Rot. Bonds4

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

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 916916) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID916916
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C17H18N2O2S/c1-12-7-9-15(20)14(11-12)18-17(22)19-16(21)10-8-13-5-3-2-4-6-13/h2-7,9,11,20H,8,10H2,1H3,(H2,18,19,21,22)
InChIKeyJDQHGRXHLIVOHY-UHFFFAOYSA-N
XLogP3.15
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.15
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

2-(4-chlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 884329
N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
CID 19187897
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 5228979
1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371958
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1345142
N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
CID 46762008
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide (CID 916916) is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide is Cc1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1.
What is the InChIKey of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is JDQHGRXHLIVOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12-7-9-15(20)14(11-12)18-17(22)19-16(21)10-8-13-5-3-2-4-6-13/h2-7,9,11,20H,8,10H2,1H3,(H2,18,19,21,22).
What are the key properties of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide?
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 314.41 g/mol, XLogP of 3.15, 4 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]-3-phenylpropanamide is sourced from PubChem (CID 916916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).