1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide

C15H28N4S — CID 79491037

IUPAC1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide
SMILESCCC(CC)N(CC(C)C)c1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C15H28N4S/c1-7-12(8-2)19(9-10(3)4)15-13(14(16)20)11(5)17-18(15)6/h10,12H,7-9H2,1-6H3,(H2,16,20)
InChIKeyXYJCOBITYBONAT-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.01
Rot. Bonds7

About 1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide (PubChem CID 79491037) has the molecular formula C15H28N4S and a molecular weight of 296.48 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide
PubChem CID79491037
Molecular FormulaC15H28N4S
Molecular Weight296.48 g/mol
Exact Mass296.20
IUPAC Name1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide
SMILESCCC(CC)N(CC(C)C)c1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C15H28N4S/c1-7-12(8-2)19(9-10(3)4)15-13(14(16)20)11(5)17-18(15)6/h10,12H,7-9H2,1-6H3,(H2,16,20)
InChIKeyXYJCOBITYBONAT-UHFFFAOYSA-N
XLogP3.01
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide (CID 79491037) is 1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide is CCC(CC)N(CC(C)C)c1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide?
The InChIKey is XYJCOBITYBONAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S/c1-7-12(8-2)19(9-10(3)4)15-13(14(16)20)11(5)17-18(15)6/h10,12H,7-9H2,1-6H3,(H2,16,20).
What are the key properties of 1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide has a molecular weight of 296.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide is sourced from PubChem (CID 79491037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).