1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine

C9H17N3S — CID 66228720

IUPAC1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1nccn1C
InChIInChI=1S/C9H17N3S/c1-3-8(10)6-13-7-9-11-4-5-12(9)2/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyXLDKGALGGSHVKN-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.39
Rot. Bonds5

About 1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine

1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine (PubChem CID 66228720) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine
PubChem CID66228720
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1nccn1C
InChIInChI=1S/C9H17N3S/c1-3-8(10)6-13-7-9-11-4-5-12(9)2/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyXLDKGALGGSHVKN-UHFFFAOYSA-N
XLogP1.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine (CID 66228720) is 1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine is CCC(N)CSCc1nccn1C.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine?
The InChIKey is XLDKGALGGSHVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-3-8(10)6-13-7-9-11-4-5-12(9)2/h4-5,8H,3,6-7,10H2,1-2H3.
What are the key properties of 1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine?
1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine has a molecular weight of 199.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66228720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).