3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide

C10H8Cl2N4S — CID 146506906

IUPAC3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide
SMILESNc1ccn(C(=S)Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C10H8Cl2N4S/c11-6-1-2-8(7(12)5-6)14-10(17)16-4-3-9(13)15-16/h1-5H,(H2,13,15)(H,14,17)
InChIKeyFOORKLYIYCKCEN-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.02
Rot. Bonds1

About 3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide

3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide (PubChem CID 146506906) has the molecular formula C10H8Cl2N4S and a molecular weight of 287.18 g/mol. Its IUPAC name is 3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide
PubChem CID146506906
Molecular FormulaC10H8Cl2N4S
Molecular Weight287.18 g/mol
Exact Mass285.98
IUPAC Name3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide
SMILESNc1ccn(C(=S)Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C10H8Cl2N4S/c11-6-1-2-8(7(12)5-6)14-10(17)16-4-3-9(13)15-16/h1-5H,(H2,13,15)(H,14,17)
InChIKeyFOORKLYIYCKCEN-UHFFFAOYSA-N
XLogP3.02
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.02
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

1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
N-(2,4-dichlorophenyl)-4-(3-methylpyrazol-1-yl)-4-oxobutanamide
CID 917582
2,4-diamino-N-(2,4-dichlorophenyl)benzamide
CID 61091411
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399335
3,6-dichloro-N-(2,4-dichlorophenyl)pyridazine-4-carboxamide
CID 13456235
N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958699
3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19452331
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea
CID 19572034
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-(2,4-dichlorophenyl)-3-hydroxyurea
CID 4295489

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide?
The IUPAC name of 3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide (CID 146506906) is 3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide.
What is the SMILES notation for 3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide?
The canonical SMILES for 3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide is Nc1ccn(C(=S)Nc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide?
The InChIKey is FOORKLYIYCKCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4S/c11-6-1-2-8(7(12)5-6)14-10(17)16-4-3-9(13)15-16/h1-5H,(H2,13,15)(H,14,17).
What are the key properties of 3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide?
3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide has a molecular weight of 287.18 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 146506906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).