1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide

C12H18N6S — CID 55242110

IUPAC1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC(C)Cn2cccn2)c1C(N)=S
InChIInChI=1S/C12H18N6S/c1-8(7-18-6-4-5-14-18)15-12-10(11(13)19)9(2)16-17(12)3/h4-6,8,15H,7H2,1-3H3,(H2,13,19)
InChIKeyUOFGFEPQISATGJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.06
Rot. Bonds5

About 1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide

1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide (PubChem CID 55242110) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide
PubChem CID55242110
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC Name1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC(C)Cn2cccn2)c1C(N)=S
InChIInChI=1S/C12H18N6S/c1-8(7-18-6-4-5-14-18)15-12-10(11(13)19)9(2)16-17(12)3/h4-6,8,15H,7H2,1-3H3,(H2,13,19)
InChIKeyUOFGFEPQISATGJ-UHFFFAOYSA-N
XLogP1.06
TPSA73.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.06
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-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide (CID 55242110) is 1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(NC(C)Cn2cccn2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide?
The InChIKey is UOFGFEPQISATGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-8(7-18-6-4-5-14-18)15-12-10(11(13)19)9(2)16-17(12)3/h4-6,8,15H,7H2,1-3H3,(H2,13,19).
What are the key properties of 1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide has a molecular weight of 278.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1-pyrazol-1-ylpropan-2-ylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 55242110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).