1-(3-aminopropyl)-3-methylimidazole-2-thione

C7H13N3S — CID 131964396

IUPAC1-(3-aminopropyl)-3-methylimidazole-2-thione
SMILESCn1ccn(CCCN)c1=S
InChIInChI=1S/C7H13N3S/c1-9-5-6-10(7(9)11)4-2-3-8/h5-6H,2-4,8H2,1H3
InChIKeyNMKYUGMZFYXYMO-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.90
Rot. Bonds3

About 1-(3-aminopropyl)-3-methylimidazole-2-thione

1-(3-aminopropyl)-3-methylimidazole-2-thione (PubChem CID 131964396) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-methylimidazole-2-thione.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-methylimidazole-2-thione
PubChem CID131964396
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name1-(3-aminopropyl)-3-methylimidazole-2-thione
SMILESCn1ccn(CCCN)c1=S
InChIInChI=1S/C7H13N3S/c1-9-5-6-10(7(9)11)4-2-3-8/h5-6H,2-4,8H2,1H3
InChIKeyNMKYUGMZFYXYMO-UHFFFAOYSA-N
XLogP0.90
TPSA35.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-methylimidazole-2-thione?
The IUPAC name of 1-(3-aminopropyl)-3-methylimidazole-2-thione (CID 131964396) is 1-(3-aminopropyl)-3-methylimidazole-2-thione.
What is the SMILES notation for 1-(3-aminopropyl)-3-methylimidazole-2-thione?
The canonical SMILES for 1-(3-aminopropyl)-3-methylimidazole-2-thione is Cn1ccn(CCCN)c1=S.
What is the InChIKey of 1-(3-aminopropyl)-3-methylimidazole-2-thione?
The InChIKey is NMKYUGMZFYXYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-9-5-6-10(7(9)11)4-2-3-8/h5-6H,2-4,8H2,1H3.
What are the key properties of 1-(3-aminopropyl)-3-methylimidazole-2-thione?
1-(3-aminopropyl)-3-methylimidazole-2-thione has a molecular weight of 171.27 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-methylimidazole-2-thione is sourced from PubChem (CID 131964396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).