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

C13H24N4S — CID 64801293

IUPAC2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide
SMILESCCC(CC)n1ccc(CN(C)C(C)C(N)=S)n1
InChIInChI=1S/C13H24N4S/c1-5-12(6-2)17-8-7-11(15-17)9-16(4)10(3)13(14)18/h7-8,10,12H,5-6,9H2,1-4H3,(H2,14,18)
InChIKeyCSXYETDOCVSAKA-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.35
Rot. Bonds7

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

2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide (PubChem CID 64801293) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide
PubChem CID64801293
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide
SMILESCCC(CC)n1ccc(CN(C)C(C)C(N)=S)n1
InChIInChI=1S/C13H24N4S/c1-5-12(6-2)17-8-7-11(15-17)9-16(4)10(3)13(14)18/h7-8,10,12H,5-6,9H2,1-4H3,(H2,14,18)
InChIKeyCSXYETDOCVSAKA-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

3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide
CID 64800753
1-cyclopropyl-N-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 116652941
N'-ethyl-N'-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 64799832
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-ol
CID 64785051
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
2-N-methyl-2-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,2-diamine
CID 115741469
2-N-ethyl-2-methyl-2-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butane-1,2-diamine
CID 64800801
N'-ethyl-N'-[(1-pentan-3-ylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 64800022
1-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 79389937
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide
CID 64801134
3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 64784229
4-(1-pentan-3-ylpyrazol-3-yl)butan-2-ol
CID 64777271

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide?
The IUPAC name of 2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide (CID 64801293) is 2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide.
What is the SMILES notation for 2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide?
The canonical SMILES for 2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide is CCC(CC)n1ccc(CN(C)C(C)C(N)=S)n1.
What is the InChIKey of 2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide?
The InChIKey is CSXYETDOCVSAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-5-12(6-2)17-8-7-11(15-17)9-16(4)10(3)13(14)18/h7-8,10,12H,5-6,9H2,1-4H3,(H2,14,18).
What are the key properties of 2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide?
2-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide 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-[methyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanethioamide is sourced from PubChem (CID 64801293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).