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

C11H10Cl2N4S — CID 13496609

IUPAC5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(N)c1C(N)=S
InChIInChI=1S/C11H10Cl2N4S/c1-5-9(11(15)18)10(14)17(16-5)6-2-3-7(12)8(13)4-6/h2-4H,14H2,1H3,(H2,15,18)
InChIKeyYRYVGFPPVWRSEA-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.70
Rot. Bonds2

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

5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide (PubChem CID 13496609) has the molecular formula C11H10Cl2N4S and a molecular weight of 301.20 g/mol. Its IUPAC name is 5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide
PubChem CID13496609
Molecular FormulaC11H10Cl2N4S
Molecular Weight301.20 g/mol
Exact Mass300.00
IUPAC Name5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(N)c1C(N)=S
InChIInChI=1S/C11H10Cl2N4S/c1-5-9(11(15)18)10(14)17(16-5)6-2-3-7(12)8(13)4-6/h2-4H,14H2,1H3,(H2,15,18)
InChIKeyYRYVGFPPVWRSEA-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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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide?
The IUPAC name of 5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide (CID 13496609) is 5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide?
The canonical SMILES for 5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide is Cc1nn(-c2ccc(Cl)c(Cl)c2)c(N)c1C(N)=S.
What is the InChIKey of 5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide?
The InChIKey is YRYVGFPPVWRSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4S/c1-5-9(11(15)18)10(14)17(16-5)6-2-3-7(12)8(13)4-6/h2-4H,14H2,1H3,(H2,15,18).
What are the key properties of 5-amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide?
5-amino-1-(3,4-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-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 13496609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).