N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine

C9H17N3S — CID 115639983

IUPACN-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1cnc[nH]1
InChIInChI=1S/C9H17N3S/c1-8(3-4-13-2)11-6-9-5-10-7-12-9/h5,7-8,11H,3-4,6H2,1-2H3,(H,10,12)
InChIKeyRSLOHOKQJQCVOF-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.64
Rot. Bonds6

About N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine

N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine (PubChem CID 115639983) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine
PubChem CID115639983
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC NameN-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1cnc[nH]1
InChIInChI=1S/C9H17N3S/c1-8(3-4-13-2)11-6-9-5-10-7-12-9/h5,7-8,11H,3-4,6H2,1-2H3,(H,10,12)
InChIKeyRSLOHOKQJQCVOF-UHFFFAOYSA-N
XLogP1.64
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-imidazol-5-ylmethyl)hex-5-en-2-amine
CID 104655741
1-N-ethyl-2-N-(1H-imidazol-5-ylmethyl)-1-N-methylpropane-1,2-diamine
CID 103110027
3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol
CID 115642715
2-(1H-imidazol-5-ylmethylamino)-3-methylbutan-1-ol
CID 79254560
5-(2-methylsulfanylethyl)-1H-imidazole
CID 141211352
N-(1H-imidazol-5-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 63965505
1-(2-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)propan-2-amine
CID 62761568
N-(1H-imidazol-5-ylmethyl)-1-(1-methylcyclopropyl)ethanamine
CID 63000739
(1R)-N-(1H-imidazol-5-ylmethyl)-1-phenylethanamine
CID 63714042
1-(1H-imidazol-5-yl)-N-methylmethanamine
CID 20675588
methyl (2S)-2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62763548
(1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 81353258

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine (CID 115639983) is N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine is CSCCC(C)NCc1cnc[nH]1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine?
The InChIKey is RSLOHOKQJQCVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-8(3-4-13-2)11-6-9-5-10-7-12-9/h5,7-8,11H,3-4,6H2,1-2H3,(H,10,12).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine?
N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine has a molecular weight of 199.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115639983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).