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

C12H22N4S — CID 55241720

IUPAC5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCCCN(CC)c1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C12H22N4S/c1-5-7-8-16(6-2)12-10(11(13)17)9(3)14-15(12)4/h5-8H2,1-4H3,(H2,13,17)
InChIKeyCSUDGVBXCUKORF-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.99
Rot. Bonds6

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

5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 55241720) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID55241720
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCCCN(CC)c1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C12H22N4S/c1-5-7-8-16(6-2)12-10(11(13)17)9(3)14-15(12)4/h5-8H2,1-4H3,(H2,13,17)
InChIKeyCSUDGVBXCUKORF-UHFFFAOYSA-N
XLogP1.99
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756528
5-N-butyl-5-N-ethyl-1,3-dimethylpyrazole-4,5-diamine
CID 43553970
5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756888
5-[cyclopropyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63757564
1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide
CID 79491037
5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 82951085
N-butyl-N-ethyl-1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-amine
CID 43280756
5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756859
4-(aminomethyl)-N-ethyl-1,3-dimethyl-N-propylpyrazol-5-amine
CID 43268986
5-(dibutylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63751803
1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide
CID 63756698
1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide
CID 79493990

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 55241720) is 5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is CCCCN(CC)c1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is CSUDGVBXCUKORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-5-7-8-16(6-2)12-10(11(13)17)9(3)14-15(12)4/h5-8H2,1-4H3,(H2,13,17).
What are the key properties of 5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 254.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 55241720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).