5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide

C11H11ClN4S — CID 13496605

IUPAC5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide
SMILESCc1nn(-c2ccccc2Cl)c(N)c1C(N)=S
InChIInChI=1S/C11H11ClN4S/c1-6-9(11(14)17)10(13)16(15-6)8-5-3-2-4-7(8)12/h2-5H,13H2,1H3,(H2,14,17)
InChIKeyGYZSQBGITUTFGZ-UHFFFAOYSA-N
MW266.76 g/mol
LogP2.05
Rot. Bonds2

About 5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide

5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide (PubChem CID 13496605) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide
PubChem CID13496605
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide
SMILESCc1nn(-c2ccccc2Cl)c(N)c1C(N)=S
InChIInChI=1S/C11H11ClN4S/c1-6-9(11(14)17)10(13)16(15-6)8-5-3-2-4-7(8)12/h2-5H,13H2,1H3,(H2,14,17)
InChIKeyGYZSQBGITUTFGZ-UHFFFAOYSA-N
XLogP2.05
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(2-chlorophenyl)-3,4-dimethylpyrazole
CID 66023026
5-amino-1-(2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 71044411
2-(2-chlorophenyl)-4,5-dimethyltriazole
CID 21395782
5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide
CID 13496611
N'-[1-(2-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethane-1,2-diamine
CID 117124675
2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide
CID 62497554
2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide
CID 62497553
3-chloro-1-(2-chlorophenyl)-5-methylpyrazole
CID 59022592
3-amino-1-(2-chlorophenyl)-6-methylpyridazin-4-one
CID 14820803
5-amino-1-(2,3-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxamide
CID 11347652
5-(2,3-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756683
1-(2-chlorophenyl)-3-N,3-N-dimethyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102825783

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide?
The IUPAC name of 5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide (CID 13496605) is 5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide?
The canonical SMILES for 5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide is Cc1nn(-c2ccccc2Cl)c(N)c1C(N)=S.
What is the InChIKey of 5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide?
The InChIKey is GYZSQBGITUTFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c1-6-9(11(14)17)10(13)16(15-6)8-5-3-2-4-7(8)12/h2-5H,13H2,1H3,(H2,14,17).
What are the key properties of 5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide?
5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide has a molecular weight of 266.76 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-chlorophenyl)-3-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 13496605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).