5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide

C13H25N5S — CID 63757710

IUPAC5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC(C)(C)CN(C)C)c1C(N)=S
InChIInChI=1S/C13H25N5S/c1-9-10(11(14)19)12(18(6)16-9)15-7-13(2,3)8-17(4)5/h15H,7-8H2,1-6H3,(H2,14,19)
InChIKeyWFFARXNLUOENDL-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.36
Rot. Bonds6

About 5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide

5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63757710) has the molecular formula C13H25N5S and a molecular weight of 283.44 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63757710
Molecular FormulaC13H25N5S
Molecular Weight283.44 g/mol
Exact Mass283.18
IUPAC Name5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC(C)(C)CN(C)C)c1C(N)=S
InChIInChI=1S/C13H25N5S/c1-9-10(11(14)19)12(18(6)16-9)15-7-13(2,3)8-17(4)5/h15H,7-8H2,1-6H3,(H2,14,19)
InChIKeyWFFARXNLUOENDL-UHFFFAOYSA-N
XLogP1.36
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 63757710) is 5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(NCC(C)(C)CN(C)C)c1C(N)=S.
What is the InChIKey of 5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is WFFARXNLUOENDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5S/c1-9-10(11(14)19)12(18(6)16-9)15-7-13(2,3)8-17(4)5/h15H,7-8H2,1-6H3,(H2,14,19).
What are the key properties of 5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 283.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63757710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).