5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

C12H22N4OS — CID 63756528

IUPAC5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCCCN(CCO)c1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C12H22N4OS/c1-4-5-6-16(7-8-17)12-10(11(13)18)9(2)14-15(12)3/h17H,4-8H2,1-3H3,(H2,13,18)
InChIKeyUPSVZHKVENQFHD-UHFFFAOYSA-N
MW270.40 g/mol
LogP0.96
Rot. Bonds7

About 5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756528) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756528
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCCCN(CCO)c1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C12H22N4OS/c1-4-5-6-16(7-8-17)12-10(11(13)18)9(2)14-15(12)3/h17H,4-8H2,1-3H3,(H2,13,18)
InChIKeyUPSVZHKVENQFHD-UHFFFAOYSA-N
XLogP0.96
TPSA67.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 50.96
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-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 55241720
5-[cyclopropyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63757564
2-[butyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 61448439
2-[butyl-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]amino]ethanol
CID 61447056
5-N-butyl-5-N-ethyl-1,3-dimethylpyrazole-4,5-diamine
CID 43553970
5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carboximidamide
CID 113467795
5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756859
5-(dibutylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63751803
5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756888
2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol
CID 66028607
5-[2-hydroxyethyl(propyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 61425045
1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide
CID 79491037

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 63756528) is 5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is CCCCN(CCO)c1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is UPSVZHKVENQFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-4-5-6-16(7-8-17)12-10(11(13)18)9(2)14-15(12)3/h17H,4-8H2,1-3H3,(H2,13,18).
What are the key properties of 5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 270.40 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).