5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide

C11H10Cl2N4S — CID 13496608

IUPAC5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(N)c1C(N)=S
InChIInChI=1S/C11H10Cl2N4S/c1-5-9(11(15)18)10(14)17(16-5)8-3-2-6(12)4-7(8)13/h2-4H,14H2,1H3,(H2,15,18)
InChIKeyNGJOFYQLOXFXEL-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.70
Rot. Bonds2

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

5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide (PubChem CID 13496608) has the molecular formula C11H10Cl2N4S and a molecular weight of 301.20 g/mol. Its IUPAC name is 5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide
PubChem CID13496608
Molecular FormulaC11H10Cl2N4S
Molecular Weight301.20 g/mol
Exact Mass300.00
IUPAC Name5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(N)c1C(N)=S
InChIInChI=1S/C11H10Cl2N4S/c1-5-9(11(15)18)10(14)17(16-5)8-3-2-6(12)4-7(8)13/h2-4H,14H2,1H3,(H2,15,18)
InChIKeyNGJOFYQLOXFXEL-UHFFFAOYSA-N
XLogP2.70
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.70
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

1H-Pyrazol-5-amine, 1-(4-chlorophenyl)-3-methyl-
CID 170301
1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine
CID 1810630
(2E)-N-(2,4-dichlorophenyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884691
5-Amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
CID 2571179
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea
CID 11036423
3-Methyl-1-(2,4,6-trichlorophenyl)-1H-pyrazol-5-amine
CID 2060032
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1H-pyrazol-5-amine
CID 3279301
1-(2-Chlorophenyl)-3-methyl-1H-pyrazol-5-amine
CID 7176319
1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 136240025
1,3-Bis(4-chlorophenyl)-1H-pyrazol-5-amine
CID 2769588
1-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-amine
CID 56973841
1-(4-chlorophenyl)-3,4-dimethyl-1H-pyrazol-5-amine
CID 61950710

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide?
The IUPAC name of 5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide (CID 13496608) is 5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide?
The canonical SMILES for 5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide is Cc1nn(-c2ccc(Cl)cc2Cl)c(N)c1C(N)=S.
What is the InChIKey of 5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide?
The InChIKey is NGJOFYQLOXFXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4S/c1-5-9(11(15)18)10(14)17(16-5)8-3-2-6(12)4-7(8)13/h2-4H,14H2,1H3,(H2,15,18).
What are the key properties of 5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide?
5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide has a molecular weight of 301.20 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 13496608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).