3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine

C10H19N3S — CID 114528188

IUPAC3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCc1nccn1C
InChIInChI=1S/C10H19N3S/c1-9(3-5-11)14-8-4-10-12-6-7-13(10)2/h6-7,9H,3-5,8,11H2,1-2H3
InChIKeyOXYWKAFAAKEDIH-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.43
Rot. Bonds6

About 3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine

3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine (PubChem CID 114528188) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine
PubChem CID114528188
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCc1nccn1C
InChIInChI=1S/C10H19N3S/c1-9(3-5-11)14-8-4-10-12-6-7-13(10)2/h6-7,9H,3-5,8,11H2,1-2H3
InChIKeyOXYWKAFAAKEDIH-UHFFFAOYSA-N
XLogP1.43
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-2-ol
CID 107771342
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
4-(1-methylimidazol-2-yl)butan-1-amine
CID 79762041
2-fluoro-4-(1-methylimidazol-2-yl)butan-1-amine
CID 114533122
1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-amine
CID 103517203
2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid
CID 105353121
3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine
CID 66230492
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
2-(4-bromopentyl)-1-methylimidazole
CID 79761341
methanamine;1-methyl-2-propylimidazole
CID 164902083
2-butyl-1-methylimidazole;propan-2-ol;hydrochloride
CID 175427574
N'-methyl-N'-[2-(1-methylimidazol-2-yl)ethyl]ethane-1,2-diamine
CID 114525994

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine?
The IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine (CID 114528188) is 3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine is CC(CCN)SCCc1nccn1C.
What is the InChIKey of 3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine?
The InChIKey is OXYWKAFAAKEDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-9(3-5-11)14-8-4-10-12-6-7-13(10)2/h6-7,9H,3-5,8,11H2,1-2H3.
What are the key properties of 3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine?
3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine has a molecular weight of 213.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine is sourced from PubChem (CID 114528188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).