1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide

C10H10ClF2N5S2 — CID 54212918

IUPAC1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1-c1nn(C)c(SC(F)F)c1Cl
InChIInChI=1S/C10H10ClF2N5S2/c1-4-5(7(14)19)3-15-18(4)8-6(11)9(17(2)16-8)20-10(12)13/h3,10H,1-2H3,(H2,14,19)
InChIKeyPXEIINOBRPDHBO-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide

1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide (PubChem CID 54212918) has the molecular formula C10H10ClF2N5S2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide
PubChem CID54212918
Molecular FormulaC10H10ClF2N5S2
Molecular Weight337.81 g/mol
Exact Mass337.00
IUPAC Name1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1-c1nn(C)c(SC(F)F)c1Cl
InChIInChI=1S/C10H10ClF2N5S2/c1-4-5(7(14)19)3-15-18(4)8-6(11)9(17(2)16-8)20-10(12)13/h3,10H,1-2H3,(H2,14,19)
InChIKeyPXEIINOBRPDHBO-UHFFFAOYSA-N
XLogP2.52
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
The IUPAC name of 1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide (CID 54212918) is 1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
The canonical SMILES for 1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide is Cc1c(C(N)=S)cnn1-c1nn(C)c(SC(F)F)c1Cl.
What is the InChIKey of 1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
The InChIKey is PXEIINOBRPDHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2N5S2/c1-4-5(7(14)19)3-15-18(4)8-6(11)9(17(2)16-8)20-10(12)13/h3,10H,1-2H3,(H2,14,19).
What are the key properties of 1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide has a molecular weight of 337.81 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 54212918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).