3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine

C7H13N3S — CID 107781358

IUPAC3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
SMILESCNCCCSc1ncc[nH]1
InChIInChI=1S/C7H13N3S/c1-8-3-2-6-11-7-9-4-5-10-7/h4-5,8H,2-3,6H2,1H3,(H,9,10)
InChIKeyOMVWRHOQUZTAFH-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.11
Rot. Bonds5

About 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine

3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine (PubChem CID 107781358) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
PubChem CID107781358
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
SMILESCNCCCSc1ncc[nH]1
InChIInChI=1S/C7H13N3S/c1-8-3-2-6-11-7-9-4-5-10-7/h4-5,8H,2-3,6H2,1H3,(H,9,10)
InChIKeyOMVWRHOQUZTAFH-UHFFFAOYSA-N
XLogP1.11
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-(1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 107781363
2-(3-bromopropylsulfanyl)-1H-imidazole
CID 107779117
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
CID 107780906
6-(1H-imidazol-2-ylsulfanyl)-N-methylhexan-2-amine
CID 107783913
4-(1H-imidazol-2-ylsulfanyl)-N-(2-methoxyethyl)butan-1-amine
CID 107782443
N-ethyl-6-(1H-imidazol-2-ylsulfanyl)hexan-3-amine
CID 107783983
9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol
CID 107784739
5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 107781641
5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
CID 107778975
N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine
CID 107782431
N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine
CID 107782493

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine (CID 107781358) is 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine is CNCCCSc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine?
The InChIKey is OMVWRHOQUZTAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-8-3-2-6-11-7-9-4-5-10-7/h4-5,8H,2-3,6H2,1H3,(H,9,10).
What are the key properties of 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine?
3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine has a molecular weight of 171.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine is sourced from PubChem (CID 107781358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).