3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione

C7H13N3S — CID 144531473

IUPAC3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1cn(CN)c(=S)[nH]1
InChIInChI=1S/C7H13N3S/c1-5(2)6-3-10(4-8)7(11)9-6/h3,5H,4,8H2,1-2H3,(H,9,11)
InChIKeyNRPVKWYAFKGVIR-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.59
Rot. Bonds2

About 3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione

3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione (PubChem CID 144531473) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione
PubChem CID144531473
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1cn(CN)c(=S)[nH]1
InChIInChI=1S/C7H13N3S/c1-5(2)6-3-10(4-8)7(11)9-6/h3,5H,4,8H2,1-2H3,(H,9,11)
InChIKeyNRPVKWYAFKGVIR-UHFFFAOYSA-N
XLogP1.59
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione (CID 144531473) is 3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione is CC(C)c1cn(CN)c(=S)[nH]1.
What is the InChIKey of 3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is NRPVKWYAFKGVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-5(2)6-3-10(4-8)7(11)9-6/h3,5H,4,8H2,1-2H3,(H,9,11).
What are the key properties of 3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione?
3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 171.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 144531473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).