5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide

C11H21N5S — CID 63756859

IUPAC5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCCN(C)C)c1C(N)=S
InChIInChI=1S/C11H21N5S/c1-8-9(10(12)17)11(16(4)14-8)13-6-5-7-15(2)3/h13H,5-7H2,1-4H3,(H2,12,17)
InChIKeyJXUMKVLRLDCPIN-UHFFFAOYSA-N
MW255.39 g/mol
LogP0.73
Rot. Bonds6

About 5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide

5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756859) has the molecular formula C11H21N5S and a molecular weight of 255.39 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756859
Molecular FormulaC11H21N5S
Molecular Weight255.39 g/mol
Exact Mass255.15
IUPAC Name5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCCN(C)C)c1C(N)=S
InChIInChI=1S/C11H21N5S/c1-8-9(10(12)17)11(16(4)14-8)13-6-5-7-15(2)3/h13H,5-7H2,1-4H3,(H2,12,17)
InChIKeyJXUMKVLRLDCPIN-UHFFFAOYSA-N
XLogP0.73
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide (CID 63756859) is 5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(NCCCN(C)C)c1C(N)=S.
What is the InChIKey of 5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is JXUMKVLRLDCPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S/c1-8-9(10(12)17)11(16(4)14-8)13-6-5-7-15(2)3/h13H,5-7H2,1-4H3,(H2,12,17).
What are the key properties of 5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 255.39 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).