2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine

C11H22N4S — CID 103090301

IUPAC2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine
SMILESCSCCCc1nc(C(C)(C)C)n(N)c1N
InChIInChI=1S/C11H22N4S/c1-11(2,3)10-14-8(6-5-7-16-4)9(12)15(10)13/h5-7,12-13H2,1-4H3
InChIKeySQRNIDURWYXDJO-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.77
Rot. Bonds4

About 2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine

2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine (PubChem CID 103090301) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine
PubChem CID103090301
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine
SMILESCSCCCc1nc(C(C)(C)C)n(N)c1N
InChIInChI=1S/C11H22N4S/c1-11(2,3)10-14-8(6-5-7-16-4)9(12)15(10)13/h5-7,12-13H2,1-4H3
InChIKeySQRNIDURWYXDJO-UHFFFAOYSA-N
XLogP1.77
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-(3-methylsulfanylpropyl)-2-propan-2-ylimidazol-4-amine
CID 103090246
2-cyclopentyl-3-methyl-5-(3-methylsulfanylpropyl)imidazol-4-amine
CID 103090267
3-(2-methylpropyl)-5-(3-methylsulfanylpropyl)-2-propan-2-ylimidazol-4-amine
CID 103090250
2-tert-butyl-5-pentyl-3-propan-2-ylimidazol-4-amine
CID 62218298
2-tert-butyl-5-ethyl-3-methylimidazol-4-amine
CID 62218986
5-(3-methylsulfanylpropyl)-3-propylimidazol-4-amine
CID 103090206
3-cyclopropyl-5-(3-methylsulfanylpropyl)-2-phenylimidazol-4-amine
CID 103090289
2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine
CID 63957853
2-tert-butyl-3-cyclopropyl-5-ethylimidazol-4-amine
CID 62219711
2-tert-butyl-4-(1-propylpyrazol-4-yl)imidazole-1,5-diamine
CID 103572934
4-tert-butyl-2-propylimidazole-1,5-diamine
CID 62506102
2-tert-butyl-4-(3,5-difluorophenyl)imidazole-1,5-diamine
CID 106531957

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine?
The IUPAC name of 2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine (CID 103090301) is 2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine.
What is the SMILES notation for 2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine?
The canonical SMILES for 2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine is CSCCCc1nc(C(C)(C)C)n(N)c1N.
What is the InChIKey of 2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine?
The InChIKey is SQRNIDURWYXDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-11(2,3)10-14-8(6-5-7-16-4)9(12)15(10)13/h5-7,12-13H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine?
2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine has a molecular weight of 242.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-methylsulfanylpropyl)imidazole-1,5-diamine is sourced from PubChem (CID 103090301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).