3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine

C7H15N3S — CID 121451260

IUPAC3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine
SMILESNCCCSCC1=NCCN1
InChIInChI=1S/C7H15N3S/c8-2-1-5-11-6-7-9-3-4-10-7/h1-6,8H2,(H,9,10)
InChIKeyVKYSRJILRJQQFF-UHFFFAOYSA-N
MW173.28 g/mol
LogP0.07
Rot. Bonds5

About 3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine

3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine (PubChem CID 121451260) 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-ylmethylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine
PubChem CID121451260
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine
SMILESNCCCSCC1=NCCN1
InChIInChI=1S/C7H15N3S/c8-2-1-5-11-6-7-9-3-4-10-7/h1-6,8H2,(H,9,10)
InChIKeyVKYSRJILRJQQFF-UHFFFAOYSA-N
XLogP0.07
TPSA50.41 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 ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dihydro-1H-imidazol-2-yl)methanethiol
CID 426579
2-(difluoromethylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 57223205
2-(Ethylthiomethyl)-5-methyl-2-imidazoline
CID 14150583
2-(ethylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 14150580
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethiol
CID 14960727
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial
CID 18785150
2-(methylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 45092629
2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 54134671
2-(prop-2-enylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 54259934
3-(4,5-dihydro-1H-imidazol-2-yl)thiomorpholine
CID 84013782
N-(2-methylsulfanylethyl)-1,2,3,6-tetrahydropyrazin-5-amine
CID 90730905
2-(1-methylsulfanylethyl)-4,5-dihydro-1H-imidazole
CID 90875988

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine (CID 121451260) is 3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine is NCCCSCC1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine?
The InChIKey is VKYSRJILRJQQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S/c8-2-1-5-11-6-7-9-3-4-10-7/h1-6,8H2,(H,9,10).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine?
3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine has a molecular weight of 173.28 g/mol, XLogP of 0.07, 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-ylmethylsulfanyl)propan-1-amine is sourced from PubChem (CID 121451260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).