4-(aminomethyl)-1,3-dihydroimidazole-2-thione

C4H7N3S — CID 3000739

IUPAC4-(aminomethyl)-1,3-dihydroimidazole-2-thione
SMILESNCc1c[nH]c(=S)[nH]1
InChIInChI=1S/C4H7N3S/c5-1-3-2-6-4(8)7-3/h2H,1,5H2,(H2,6,7,8)
InChIKeyJYOQUFAUDMUWJB-UHFFFAOYSA-N
MW129.19 g/mol
LogP0.53
Rot. Bonds1

About 4-(aminomethyl)-1,3-dihydroimidazole-2-thione

4-(aminomethyl)-1,3-dihydroimidazole-2-thione (PubChem CID 3000739) has the molecular formula C4H7N3S and a molecular weight of 129.19 g/mol. Its IUPAC name is 4-(aminomethyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(aminomethyl)-1,3-dihydroimidazole-2-thione
PubChem CID3000739
Molecular FormulaC4H7N3S
Molecular Weight129.19 g/mol
Exact Mass129.04
IUPAC Name4-(aminomethyl)-1,3-dihydroimidazole-2-thione
SMILESNCc1c[nH]c(=S)[nH]1
InChIInChI=1S/C4H7N3S/c5-1-3-2-6-4(8)7-3/h2H,1,5H2,(H2,6,7,8)
InChIKeyJYOQUFAUDMUWJB-UHFFFAOYSA-N
XLogP0.53
TPSA57.60 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.19
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 4-(aminomethyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(aminomethyl)-1,3-dihydroimidazole-2-thione (CID 3000739) is 4-(aminomethyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(aminomethyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(aminomethyl)-1,3-dihydroimidazole-2-thione is NCc1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-(aminomethyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is JYOQUFAUDMUWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S/c5-1-3-2-6-4(8)7-3/h2H,1,5H2,(H2,6,7,8).
What are the key properties of 4-(aminomethyl)-1,3-dihydroimidazole-2-thione?
4-(aminomethyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 129.19 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 3000739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).