3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine

C9H17N3S — CID 60685316

IUPAC3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine
SMILESCSCCNCCCn1ccnc1
InChIInChI=1S/C9H17N3S/c1-13-8-5-10-3-2-6-12-7-4-11-9-12/h4,7,9-10H,2-3,5-6,8H2,1H3
InChIKeyQFEXIYZVCMTCOO-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.23
Rot. Bonds7

About 3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine

3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine (PubChem CID 60685316) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine
PubChem CID60685316
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine
SMILESCSCCNCCCn1ccnc1
InChIInChI=1S/C9H17N3S/c1-13-8-5-10-3-2-6-12-7-4-11-9-12/h4,7,9-10H,2-3,5-6,8H2,1H3
InChIKeyQFEXIYZVCMTCOO-UHFFFAOYSA-N
XLogP1.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.23
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'-(3-imidazol-1-ylpropyl)-N-propylethane-1,2-diamine
CID 53216159
N-(2,2-difluoroethyl)-3-imidazol-1-ylpropan-1-amine
CID 115406678
N-(3-imidazol-1-ylpropyl)ethanesulfonamide
CID 19685069
N-(3-imidazol-1-ylpropyl)-2-methoxypropan-1-amine
CID 102698134
3-cyclopentyl-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 114136924
N-butan-2-yl-3-(3-imidazol-1-ylpropylamino)propanamide
CID 54961391
3-imidazol-1-yl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 80689787
(3-imidazol-1-ylpropylamino)methyl formate
CID 142974102
N-(6-imidazol-1-ylhexyl)methanesulfonamide
CID 110441232
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
N-but-3-ynyl-4-imidazol-1-ylbutan-1-amine
CID 63656270
(2R)-N-(3-imidazol-1-ylpropyl)-2-methylpentan-1-amine
CID 28993669

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine (CID 60685316) is 3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine is CSCCNCCCn1ccnc1.
What is the InChIKey of 3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine?
The InChIKey is QFEXIYZVCMTCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-13-8-5-10-3-2-6-12-7-4-11-9-12/h4,7,9-10H,2-3,5-6,8H2,1H3.
What are the key properties of 3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine?
3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine has a molecular weight of 199.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 60685316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).