3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide

C11H10ClN3S — CID 61035925

IUPAC3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C11H10ClN3S/c12-10-5-14-15(7-10)6-8-2-1-3-9(4-8)11(13)16/h1-5,7H,6H2,(H2,13,16)
InChIKeyZIGQXTVTLDYQEV-UHFFFAOYSA-N
MW251.74 g/mol
LogP2.22
Rot. Bonds3

About 3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide

3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 61035925) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide
PubChem CID61035925
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C11H10ClN3S/c12-10-5-14-15(7-10)6-8-2-1-3-9(4-8)11(13)16/h1-5,7H,6H2,(H2,13,16)
InChIKeyZIGQXTVTLDYQEV-UHFFFAOYSA-N
XLogP2.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 52.22
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

3-[(4-chloropyrazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 3238106
3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54970106
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 54909727
1-[(3-chlorophenyl)methyl]pyrazol-4-amine
CID 7017127
4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 62770269
3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide
CID 102666438
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754789
4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 51699136
3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide
CID 82559182
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
[5-[(4-chloropyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878770

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide (CID 61035925) is 3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide is NC(=S)c1cccc(Cn2cc(Cl)cn2)c1.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is ZIGQXTVTLDYQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c12-10-5-14-15(7-10)6-8-2-1-3-9(4-8)11(13)16/h1-5,7H,6H2,(H2,13,16).
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide?
3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 251.74 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 61035925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).