2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide

C13H24N4S — CID 64801134

IUPAC2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide
SMILESCCC(C)n1ccc(CN(CC(N)=S)C(C)C)n1
InChIInChI=1S/C13H24N4S/c1-5-11(4)17-7-6-12(15-17)8-16(10(2)3)9-13(14)18/h6-7,10-11H,5,8-9H2,1-4H3,(H2,14,18)
InChIKeyHEQAWDDHMKNEEL-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.35
Rot. Bonds7

About 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide

2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide (PubChem CID 64801134) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide
PubChem CID64801134
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide
SMILESCCC(C)n1ccc(CN(CC(N)=S)C(C)C)n1
InChIInChI=1S/C13H24N4S/c1-5-11(4)17-7-6-12(15-17)8-16(10(2)3)9-13(14)18/h6-7,10-11H,5,8-9H2,1-4H3,(H2,14,18)
InChIKeyHEQAWDDHMKNEEL-UHFFFAOYSA-N
XLogP2.35
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.35
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

2-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethyl-2-N-methylbutane-1,2-diamine
CID 64801185
2-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-N,2-diethylbutane-1,2-diamine
CID 64801567
1-[(2S)-butan-2-yl]pyrazol-3-amine
CID 28841775
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]ethanol
CID 64777688
3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 77053137
1-(1-butan-2-ylpyrazol-3-yl)pent-4-en-2-ol
CID 116659983
2-amino-3-(1-butan-2-ylpyrazol-3-yl)propanamide
CID 64991110
2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide
CID 64801293
2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276299
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 64784228
1-(1-butan-2-ylpyrazol-3-yl)-3-methylsulfanylpropan-2-ol
CID 64785469

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide?
The IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide (CID 64801134) is 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide.
What is the SMILES notation for 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide?
The canonical SMILES for 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide is CCC(C)n1ccc(CN(CC(N)=S)C(C)C)n1.
What is the InChIKey of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide?
The InChIKey is HEQAWDDHMKNEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-5-11(4)17-7-6-12(15-17)8-16(10(2)3)9-13(14)18/h6-7,10-11H,5,8-9H2,1-4H3,(H2,14,18).
What are the key properties of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide?
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide has a molecular weight of 268.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide is sourced from PubChem (CID 64801134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).