N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide

C12H16N2O2S — CID 4927183

IUPACN-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)NCCCO)c1
InChIInChI=1S/C12H16N2O2S/c1-9-4-2-5-10(8-9)11(16)14-12(17)13-6-3-7-15/h2,4-5,8,15H,3,6-7H2,1H3,(H2,13,14,16,17)
InChIKeyYFIKJLIEILDJON-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.98
Rot. Bonds4

About N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide

N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide (PubChem CID 4927183) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide
PubChem CID4927183
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)NCCCO)c1
InChIInChI=1S/C12H16N2O2S/c1-9-4-2-5-10(8-9)11(16)14-12(17)13-6-3-7-15/h2,4-5,8,15H,3,6-7H2,1H3,(H2,13,14,16,17)
InChIKeyYFIKJLIEILDJON-UHFFFAOYSA-N
XLogP0.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(ethylcarbamothioyl)-3-methylbenzamide
CID 4947765
N-(3-hydroxypropylcarbamothioyl)benzamide
CID 4927187
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
N-[(butanoylamino)carbamothioyl]-3-methylbenzamide
CID 17340116
3-methoxy-N-(pentylcarbamothioyl)benzamide
CID 18822983
3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide
CID 4927361
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17352338
N-(butylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17143039
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142815
N-[2-(4-methylphenyl)ethylcarbamothioyl]benzamide
CID 88874738

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide?
The IUPAC name of N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide (CID 4927183) is N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide.
What is the SMILES notation for N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide?
The canonical SMILES for N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)NCCCO)c1.
What is the InChIKey of N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide?
The InChIKey is YFIKJLIEILDJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-4-2-5-10(8-9)11(16)14-12(17)13-6-3-7-15/h2,4-5,8,15H,3,6-7H2,1H3,(H2,13,14,16,17).
What are the key properties of N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide?
N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide has a molecular weight of 252.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide is sourced from PubChem (CID 4927183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).