4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine

C12H23N3S — CID 114556165

IUPAC4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine
SMILESCCCn1nccc1CNCCCCSC
InChIInChI=1S/C12H23N3S/c1-3-9-15-12(6-8-14-15)11-13-7-4-5-10-16-2/h6,8,13H,3-5,7,9-11H2,1-2H3
InChIKeyUMQDJNUDFYAOIT-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.53
Rot. Bonds9

About 4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine

4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine (PubChem CID 114556165) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine
PubChem CID114556165
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine
SMILESCCCn1nccc1CNCCCCSC
InChIInChI=1S/C12H23N3S/c1-3-9-15-12(6-8-14-15)11-13-7-4-5-10-16-2/h6,8,13H,3-5,7,9-11H2,1-2H3
InChIKeyUMQDJNUDFYAOIT-UHFFFAOYSA-N
XLogP2.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923234
5-[(2-propylpyrazol-3-yl)methylamino]pentan-1-ol
CID 107316767
3-[(2-propylpyrazol-3-yl)methylamino]propan-1-ol
CID 114554889
N-[(2-methylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923033
5-methoxy-N-[(2-propylpyrazol-3-yl)methyl]pentan-1-amine
CID 114130077
4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine
CID 114555990
1-(2-ethylpyrazol-3-yl)-N-[(2-propylpyrazol-3-yl)methyl]methanamine
CID 19625523
N-[[2-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-(2-propylpyrazol-3-yl)methanamine
CID 122166952
N-[(2-propylpyrazol-3-yl)methyl]hydroxylamine
CID 114556004
2-methyl-N-[(2-propylpyrazol-3-yl)methyl]prop-2-en-1-amine
CID 114615846
2-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555084
N-[(2-propylpyrazol-3-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 114555787

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine (CID 114556165) is 4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine is CCCn1nccc1CNCCCCSC.
What is the InChIKey of 4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine?
The InChIKey is UMQDJNUDFYAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-3-9-15-12(6-8-14-15)11-13-7-4-5-10-16-2/h6,8,13H,3-5,7,9-11H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine?
4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 114556165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).