3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine

C7H15N3S — CID 126488990

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine
SMILESCSNCCCC1=NCCN1
InChIInChI=1S/C7H15N3S/c1-11-10-4-2-3-7-8-5-6-9-7/h10H,2-6H2,1H3,(H,8,9)
InChIKeyAYTCVTDGASFPHN-UHFFFAOYSA-N
MW173.28 g/mol
LogP0.64
Rot. Bonds5

About 3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine

3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine (PubChem CID 126488990) has the molecular formula C7H15N3S and a molecular weight of 173.28 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine
PubChem CID126488990
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine
SMILESCSNCCCC1=NCCN1
InChIInChI=1S/C7H15N3S/c1-11-10-4-2-3-7-8-5-6-9-7/h10H,2-6H2,1H3,(H,8,9)
InChIKeyAYTCVTDGASFPHN-UHFFFAOYSA-N
XLogP0.64
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Imidazoline, 2-ethyl-
CID 13590
2-Imidazoline, 2-propyl-
CID 27291
2-Butyl-2-imidazoline
CID 25284
5-methyl-2-propyl-4,5-dihydro-1H-imidazole
CID 19005749
2-(b-Aminoethylimino)-pyrrolidine
CID 66490513
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethiol
CID 14960727
2-propyl-4,5-dihydro-1H-imidazole;dihydrochloride
CID 17770869
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial
CID 18785150
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial;hydrochloride
CID 20203276
2-ethyl-4,5-dihydro-1H-imidazol-3-ium
CID 21721333
N-propyl-3,4-dihydro-2H-pyrrol-5-amine
CID 55207199
N-ethyl-3,4-dihydro-2H-pyrrol-5-amine
CID 55208448

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine (CID 126488990) is 3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine is CSNCCCC1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine?
The InChIKey is AYTCVTDGASFPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S/c1-11-10-4-2-3-7-8-5-6-9-7/h10H,2-6H2,1H3,(H,8,9).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine?
3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine has a molecular weight of 173.28 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylsulfanylpropan-1-amine is sourced from PubChem (CID 126488990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).