4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione

C10H18N3S+ — CID 91566924

IUPAC4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione
SMILESCNC(C)(Cc1c[nH]c(=S)[nH]1)[C+](C)C
InChIInChI=1S/C10H17N3S/c1-7(2)10(3,11-4)5-8-6-12-9(14)13-8/h6,11H,5H2,1-4H3,(H-,12,13,14)/p+1
InChIKeyYJWPNNNCLKQFPR-UHFFFAOYSA-O
MW212.34 g/mol
LogP2.21
Rot. Bonds4

About 4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione

4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione (PubChem CID 91566924) has the molecular formula C10H18N3S+ and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione
PubChem CID91566924
Molecular FormulaC10H18N3S+
Molecular Weight212.34 g/mol
Exact Mass212.12
IUPAC Name4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione
SMILESCNC(C)(Cc1c[nH]c(=S)[nH]1)[C+](C)C
InChIInChI=1S/C10H17N3S/c1-7(2)10(3,11-4)5-8-6-12-9(14)13-8/h6,11H,5H2,1-4H3,(H-,12,13,14)/p+1
InChIKeyYJWPNNNCLKQFPR-UHFFFAOYSA-O
XLogP2.21
TPSA43.61 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione (CID 91566924) is 4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione is CNC(C)(Cc1c[nH]c(=S)[nH]1)[C+](C)C.
What is the InChIKey of 4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is YJWPNNNCLKQFPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17N3S/c1-7(2)10(3,11-4)5-8-6-12-9(14)13-8/h6,11H,5H2,1-4H3,(H-,12,13,14)/p+1.
What are the key properties of 4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione?
4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 212.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 91566924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).