N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine

C11H21N3S — CID 106581318

IUPACN-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine
SMILESCCCCNc1nccn1C(C)CSC
InChIInChI=1S/C11H21N3S/c1-4-5-6-12-11-13-7-8-14(11)10(2)9-15-3/h7-8,10H,4-6,9H2,1-3H3,(H,12,13)
InChIKeyDXRQAEVTQVTWKU-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.02
Rot. Bonds7

About N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine

N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine (PubChem CID 106581318) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine.

Molecular Properties

Compound NameN-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine
PubChem CID106581318
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC NameN-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine
SMILESCCCCNc1nccn1C(C)CSC
InChIInChI=1S/C11H21N3S/c1-4-5-6-12-11-13-7-8-14(11)10(2)9-15-3/h7-8,10H,4-6,9H2,1-3H3,(H,12,13)
InChIKeyDXRQAEVTQVTWKU-UHFFFAOYSA-N
XLogP3.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine?
The IUPAC name of N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine (CID 106581318) is N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine.
What is the SMILES notation for N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine?
The canonical SMILES for N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine is CCCCNc1nccn1C(C)CSC.
What is the InChIKey of N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine?
The InChIKey is DXRQAEVTQVTWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-5-6-12-11-13-7-8-14(11)10(2)9-15-3/h7-8,10H,4-6,9H2,1-3H3,(H,12,13).
What are the key properties of N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine?
N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine has a molecular weight of 227.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(1-methylsulfanylpropan-2-yl)imidazol-2-amine is sourced from PubChem (CID 106581318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).