3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide

C15H28N4S — CID 64800753

IUPAC3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide
SMILESCCC(CC)n1ccc(CN(CC)CC(C)C(N)=S)n1
InChIInChI=1S/C15H28N4S/c1-5-14(6-2)19-9-8-13(17-19)11-18(7-3)10-12(4)15(16)20/h8-9,12,14H,5-7,10-11H2,1-4H3,(H2,16,20)
InChIKeyJRJFTLHOTQZZNS-UHFFFAOYSA-N
MW296.48 g/mol
LogP2.99
Rot. Bonds9

About 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide

3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide (PubChem CID 64800753) has the molecular formula C15H28N4S and a molecular weight of 296.48 g/mol. Its IUPAC name is 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide
PubChem CID64800753
Molecular FormulaC15H28N4S
Molecular Weight296.48 g/mol
Exact Mass296.20
IUPAC Name3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide
SMILESCCC(CC)n1ccc(CN(CC)CC(C)C(N)=S)n1
InChIInChI=1S/C15H28N4S/c1-5-14(6-2)19-9-8-13(17-19)11-18(7-3)10-12(4)15(16)20/h8-9,12,14H,5-7,10-11H2,1-4H3,(H2,16,20)
InChIKeyJRJFTLHOTQZZNS-UHFFFAOYSA-N
XLogP2.99
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 52.99
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

3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 64784229
2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide
CID 64801293
N'-ethyl-N'-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 64799832
1-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 79389937
N'-ethyl-N'-[(1-pentan-3-ylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 64800022
3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 64784228
3-[ethyl-[(6-methoxy-2-pyridinyl)methyl]amino]-2-methylpropanethioamide
CID 63985285
3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide
CID 54987523
3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide
CID 79222046
2-[(1-pentan-3-ylpyrazol-3-yl)methyl-propylamino]acetonitrile
CID 64801479
ethyl 2-[(1-pentan-3-ylpyrazol-3-yl)methyl-propylamino]acetate
CID 64780042
3-(bromomethyl)-1-pentan-3-ylpyrazole
CID 81222884

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide (CID 64800753) is 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide is CCC(CC)n1ccc(CN(CC)CC(C)C(N)=S)n1.
What is the InChIKey of 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide?
The InChIKey is JRJFTLHOTQZZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S/c1-5-14(6-2)19-9-8-13(17-19)11-18(7-3)10-12(4)15(16)20/h8-9,12,14H,5-7,10-11H2,1-4H3,(H2,16,20).
What are the key properties of 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide?
3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide has a molecular weight of 296.48 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide is sourced from PubChem (CID 64800753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).