2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine

C11H19N3S — CID 115703209

IUPAC2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCn1ccc(CNCCSCC2CC2)n1
InChIInChI=1S/C11H19N3S/c1-14-6-4-11(13-14)8-12-5-7-15-9-10-2-3-10/h4,6,10,12H,2-3,5,7-9H2,1H3
InChIKeyJDNXZVXVUGLZGV-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.65
Rot. Bonds7

About 2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine

2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 115703209) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID115703209
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCn1ccc(CNCCSCC2CC2)n1
InChIInChI=1S/C11H19N3S/c1-14-6-4-11(13-14)8-12-5-7-15-9-10-2-3-10/h4,6,10,12H,2-3,5,7-9H2,1H3
InChIKeyJDNXZVXVUGLZGV-UHFFFAOYSA-N
XLogP1.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.65
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

3-[2-[(1-methylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649017
N-[(1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 78920944
N',N'-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 78923359
4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine
CID 106844741
2-ethylsulfonyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78924573
[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]methanol
CID 103753154
1-(3-methylcyclohexyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78921607
2-[(1-methylpyrazol-3-yl)methylamino]acetonitrile
CID 82881600
1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78920808
N-[(1-methylpyrazol-3-yl)methyl]-1-(oxan-3-yl)methanamine
CID 78921663
N-[(1-methylpyrazol-3-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 124559394
N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-1-amine
CID 78920976

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine (CID 115703209) is 2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine is Cn1ccc(CNCCSCC2CC2)n1.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is JDNXZVXVUGLZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-14-6-4-11(13-14)8-12-5-7-15-9-10-2-3-10/h4,6,10,12H,2-3,5,7-9H2,1H3.
What are the key properties of 2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 225.36 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 115703209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).