3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine

C11H21N3S — CID 107783819

IUPAC3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine
SMILESCCCC(NC)C(CC)Sc1ncc[nH]1
InChIInChI=1S/C11H21N3S/c1-4-6-9(12-3)10(5-2)15-11-13-7-8-14-11/h7-10,12H,4-6H2,1-3H3,(H,13,14)
InChIKeyZXHBMINNXRLEKY-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.67
Rot. Bonds7

About 3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine

3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine (PubChem CID 107783819) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine
PubChem CID107783819
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine
SMILESCCCC(NC)C(CC)Sc1ncc[nH]1
InChIInChI=1S/C11H21N3S/c1-4-6-9(12-3)10(5-2)15-11-13-7-8-14-11/h7-10,12H,4-6H2,1-3H3,(H,13,14)
InChIKeyZXHBMINNXRLEKY-UHFFFAOYSA-N
XLogP2.67
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-pyrimidin-4-ylsulfanylheptan-4-amine
CID 64626049
N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine
CID 64627935
N-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)heptan-4-amine
CID 64633370
3-(3-chlorophenyl)sulfanyl-N-methylheptan-4-amine
CID 64634700
N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine
CID 64628354
1-(1H-imidazol-2-ylsulfanyl)-3-methoxy-N-methylpropan-2-amine
CID 107784074
3-amino-2-(1H-imidazol-2-ylsulfanyl)-4,4-dimethylpentan-1-ol
CID 107783953
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylpropan-1-amine
CID 107780626
6-(1H-imidazol-2-ylsulfanyl)-N-methylhexan-2-amine
CID 107783913
2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 107783907
2-(1H-imidazol-2-ylsulfanyl)butanimidamide
CID 107780455
N-ethyl-6-(1H-imidazol-2-ylsulfanyl)hexan-3-amine
CID 107783983

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine?
The IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine (CID 107783819) is 3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine.
What is the SMILES notation for 3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine?
The canonical SMILES for 3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine is CCCC(NC)C(CC)Sc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine?
The InChIKey is ZXHBMINNXRLEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-6-9(12-3)10(5-2)15-11-13-7-8-14-11/h7-10,12H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine?
3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine has a molecular weight of 227.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylsulfanyl)-N-methylheptan-4-amine is sourced from PubChem (CID 107783819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).