[3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol

C7H15N3S — CID 123491315

IUPAC[3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol
SMILESSCNCCCC1=NCCN1
InChIInChI=1S/C7H15N3S/c11-6-8-3-1-2-7-9-4-5-10-7/h8,11H,1-6H2,(H,9,10)
InChIKeyXMVMYEXRVCHSJP-UHFFFAOYSA-N
MW173.28 g/mol
LogP0.25
Rot. Bonds5

About [3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol

[3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol (PubChem CID 123491315) 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)propylamino]methanethiol.

Molecular Properties

Compound Name[3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol
PubChem CID123491315
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Name[3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol
SMILESSCNCCCC1=NCCN1
InChIInChI=1S/C7H15N3S/c11-6-8-3-1-2-7-9-4-5-10-7/h8,11H,1-6H2,(H,9,10)
InChIKeyXMVMYEXRVCHSJP-UHFFFAOYSA-N
XLogP0.25
TPSA36.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Imidazoline, 2-ethyl-
CID 13590
2-Imidazoline, 2-propyl-
CID 27291
(4,5-dihydro-1H-imidazol-2-yl)methanethiol
CID 426579
2-(b-Aminoethylimino)-pyrrolidine
CID 66490513
2-(4,5-dihydro-1H-imidazol-2-yl)ethanamine
CID 426327
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethiol
CID 14960727
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial
CID 18785150
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial;hydrochloride
CID 20203276
CID 59407136
CID 59407136
3-(4,5-dihydro-1H-imidazol-2-yl)-N-methylpropan-1-amine
CID 59585468
3-(4,5-dihydro-1H-imidazol-2-yl)propan-1-amine
CID 69856077
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-yl)propylamino]methanethiol?
The IUPAC name of [3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol (CID 123491315) is [3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol.
What is the SMILES notation for [3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol?
The canonical SMILES for [3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol is SCNCCCC1=NCCN1.
What is the InChIKey of [3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol?
The InChIKey is XMVMYEXRVCHSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S/c11-6-8-3-1-2-7-9-4-5-10-7/h8,11H,1-6H2,(H,9,10).
What are the key properties of [3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol?
[3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol has a molecular weight of 173.28 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 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)propylamino]methanethiol is sourced from PubChem (CID 123491315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).