N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide

C12H12ClN3S — CID 970944

IUPACN-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide
SMILESCc1cnn(C(=S)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C12H12ClN3S/c1-9-6-15-16(8-9)12(17)14-7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3,(H,14,17)
InChIKeyZUJCUEIOIFKOOY-UHFFFAOYSA-N
MW265.77 g/mol
LogP2.77
Rot. Bonds2

About N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide

N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide (PubChem CID 970944) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide
PubChem CID970944
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC NameN-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide
SMILESCc1cnn(C(=S)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C12H12ClN3S/c1-9-6-15-16(8-9)12(17)14-7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3,(H,14,17)
InChIKeyZUJCUEIOIFKOOY-UHFFFAOYSA-N
XLogP2.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 52.77
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

4-methyl-N-(2-phenylethyl)-1H-pyrazole-1-carbothioamide
CID 978115
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
1-[(4-Chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 971000
N-{3-[(4-Chloro-1H-pyrazol-1-YL)methyl]phenyl}-N'-methylthiourea
CID 971053
1-(4-chlorobenzyl)-3-[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]thiourea
CID 2206350
1-(4-chlorobenzyl)-3-[4-(1H-pyrazol-1-yl)benzyl]thiourea
CID 1295653
1-[1-[(2-Chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea
CID 17264829
1-[1-[(2-Chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17269721
1-[1-[(4-Chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 17299504
N-(4-fluorobenzyl)-4-methyl-1H-pyrazole-1-carbothioamide
CID 17380850
4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291413
1-Butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343891

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide (CID 970944) is N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide is Cc1cnn(C(=S)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide?
The InChIKey is ZUJCUEIOIFKOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-9-6-15-16(8-9)12(17)14-7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3,(H,14,17).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide?
N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide has a molecular weight of 265.77 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-methylpyrazole-1-carbothioamide is sourced from PubChem (CID 970944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).