1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide

C10H12N6S — CID 107588833

IUPAC1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2cncnc2)c1C(N)=S
InChIInChI=1S/C10H12N6S/c1-6-8(9(11)17)10(16(2)15-6)14-7-3-12-5-13-4-7/h3-5,14H,1-2H3,(H2,11,17)
InChIKeyOBMNXBIAMZZANB-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.90
Rot. Bonds3

About 1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide

1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide (PubChem CID 107588833) has the molecular formula C10H12N6S and a molecular weight of 248.32 g/mol. Its IUPAC name is 1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide
PubChem CID107588833
Molecular FormulaC10H12N6S
Molecular Weight248.32 g/mol
Exact Mass248.08
IUPAC Name1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2cncnc2)c1C(N)=S
InChIInChI=1S/C10H12N6S/c1-6-8(9(11)17)10(16(2)15-6)14-7-3-12-5-13-4-7/h3-5,14H,1-2H3,(H2,11,17)
InChIKeyOBMNXBIAMZZANB-UHFFFAOYSA-N
XLogP0.90
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
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 1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide (CID 107588833) is 1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(Nc2cncnc2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide?
The InChIKey is OBMNXBIAMZZANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c1-6-8(9(11)17)10(16(2)15-6)14-7-3-12-5-13-4-7/h3-5,14H,1-2H3,(H2,11,17).
What are the key properties of 1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide has a molecular weight of 248.32 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 107588833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).