N-(4-methylphenyl)pyrazole-1-carbothioamide

C11H11N3S — CID 146506927

IUPACN-(4-methylphenyl)pyrazole-1-carbothioamide
SMILESCc1ccc(NC(=S)n2cccn2)cc1
InChIInChI=1S/C11H11N3S/c1-9-3-5-10(6-4-9)13-11(15)14-8-2-7-12-14/h2-8H,1H3,(H,13,15)
InChIKeyRKIMTLOFLHVFGO-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.44
Rot. Bonds1

About N-(4-methylphenyl)pyrazole-1-carbothioamide

N-(4-methylphenyl)pyrazole-1-carbothioamide (PubChem CID 146506927) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is N-(4-methylphenyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methylphenyl)pyrazole-1-carbothioamide
PubChem CID146506927
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC NameN-(4-methylphenyl)pyrazole-1-carbothioamide
SMILESCc1ccc(NC(=S)n2cccn2)cc1
InChIInChI=1S/C11H11N3S/c1-9-3-5-10(6-4-9)13-11(15)14-8-2-7-12-14/h2-8H,1H3,(H,13,15)
InChIKeyRKIMTLOFLHVFGO-UHFFFAOYSA-N
XLogP2.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-pyrazol-1-ylpropanamide
CID 134060372
1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
CID 17283784
4-fluoro-N-(1-pyrazol-1-ylethenyl)aniline
CID 166956588
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen
CID 153376996
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
1-(4-methylphenyl)-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94116600
1-(4-methylphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046515
N-(4-methylphenyl)diazinane-1-carbothioamide
CID 71393739
3-anilino-N-(4-methylphenyl)but-2-enethioamide
CID 71350568
(E)-3-(4-methylanilino)-N-phenylbut-2-enethioamide
CID 171977784
2-bromo-N-(4-methylphenyl)ethanethioamide
CID 22464911

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)pyrazole-1-carbothioamide?
The IUPAC name of N-(4-methylphenyl)pyrazole-1-carbothioamide (CID 146506927) is N-(4-methylphenyl)pyrazole-1-carbothioamide.
What is the SMILES notation for N-(4-methylphenyl)pyrazole-1-carbothioamide?
The canonical SMILES for N-(4-methylphenyl)pyrazole-1-carbothioamide is Cc1ccc(NC(=S)n2cccn2)cc1.
What is the InChIKey of N-(4-methylphenyl)pyrazole-1-carbothioamide?
The InChIKey is RKIMTLOFLHVFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-9-3-5-10(6-4-9)13-11(15)14-8-2-7-12-14/h2-8H,1H3,(H,13,15).
What are the key properties of N-(4-methylphenyl)pyrazole-1-carbothioamide?
N-(4-methylphenyl)pyrazole-1-carbothioamide has a molecular weight of 217.30 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 146506927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).