5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide

C14H23N5S — CID 63756883

IUPAC5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC2CCN3CCCCC23)c1C(N)=S
InChIInChI=1S/C14H23N5S/c1-9-12(13(15)20)14(18(2)17-9)16-10-6-8-19-7-4-3-5-11(10)19/h10-11,16H,3-8H2,1-2H3,(H2,15,20)
InChIKeyKZGVUTGGLMREGE-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.40
Rot. Bonds3

About 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide

5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756883) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756883
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC2CCN3CCCCC23)c1C(N)=S
InChIInChI=1S/C14H23N5S/c1-9-12(13(15)20)14(18(2)17-9)16-10-6-8-19-7-4-3-5-11(10)19/h10-11,16H,3-8H2,1-2H3,(H2,15,20)
InChIKeyKZGVUTGGLMREGE-UHFFFAOYSA-N
XLogP1.40
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758420
5-[(2,3-dimethylcyclopentyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 64908065
5-[(1-cyclopropylpyrrolidin-3-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63757069
1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide
CID 63756865
1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide
CID 80713370
5-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
CID 66017249
5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 113478897
1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide
CID 63757362
1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide
CID 80585623
5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241149
5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756143
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107934733

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide (CID 63756883) is 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(NC2CCN3CCCCC23)c1C(N)=S.
What is the InChIKey of 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is KZGVUTGGLMREGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c1-9-12(13(15)20)14(18(2)17-9)16-10-6-8-19-7-4-3-5-11(10)19/h10-11,16H,3-8H2,1-2H3,(H2,15,20).
What are the key properties of 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 293.44 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).