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

C10H11F2N5S2 — CID 54211863

IUPAC1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1-c1cc(SC(F)F)n(C)n1
InChIInChI=1S/C10H11F2N5S2/c1-5-6(9(13)18)4-14-17(5)7-3-8(16(2)15-7)19-10(11)12/h3-4,10H,1-2H3,(H2,13,18)
InChIKeyPWMDXAUYMQXBKB-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.86
Rot. Bonds4

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

1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide (PubChem CID 54211863) has the molecular formula C10H11F2N5S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide
PubChem CID54211863
Molecular FormulaC10H11F2N5S2
Molecular Weight303.36 g/mol
Exact Mass303.04
IUPAC Name1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1-c1cc(SC(F)F)n(C)n1
InChIInChI=1S/C10H11F2N5S2/c1-5-6(9(13)18)4-14-17(5)7-3-8(16(2)15-7)19-10(11)12/h3-4,10H,1-2H3,(H2,13,18)
InChIKeyPWMDXAUYMQXBKB-UHFFFAOYSA-N
XLogP1.86
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.86
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-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
The IUPAC name of 1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide (CID 54211863) is 1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
The canonical SMILES for 1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide is Cc1c(C(N)=S)cnn1-c1cc(SC(F)F)n(C)n1.
What is the InChIKey of 1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
The InChIKey is PWMDXAUYMQXBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N5S2/c1-5-6(9(13)18)4-14-17(5)7-3-8(16(2)15-7)19-10(11)12/h3-4,10H,1-2H3,(H2,13,18).
What are the key properties of 1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide has a molecular weight of 303.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethylsulfanyl)-1-methylpyrazol-3-yl]-5-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 54211863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).