3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol

C9H17N3OS — CID 115642715

IUPAC3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1cnc[nH]1
InChIInChI=1S/C9H17N3OS/c1-7(9(5-13)14-2)11-4-8-3-10-6-12-8/h3,6-7,9,11,13H,4-5H2,1-2H3,(H,10,12)
InChIKeyKXCTYWWEFVMMIC-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.61
Rot. Bonds6

About 3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol

3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol (PubChem CID 115642715) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol
PubChem CID115642715
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1cnc[nH]1
InChIInChI=1S/C9H17N3OS/c1-7(9(5-13)14-2)11-4-8-3-10-6-12-8/h3,6-7,9,11,13H,4-5H2,1-2H3,(H,10,12)
InChIKeyKXCTYWWEFVMMIC-UHFFFAOYSA-N
XLogP0.61
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-imidazol-5-ylmethylamino)-3-methylbutan-1-ol
CID 79254560
N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylbutan-2-amine
CID 115639983
methyl (2S)-2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62763548
2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol
CID 106160499
ethyl 2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62761601
N-(1H-imidazol-5-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 63965505
2-(1H-imidazol-5-ylmethylamino)-N,3-dimethylbutanamide
CID 115747411
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106162322
N-(1H-imidazol-5-ylmethyl)-1-(1-methylcyclopropyl)ethanamine
CID 63000739
(1R)-N-(1H-imidazol-5-ylmethyl)-1-phenylethanamine
CID 63714042
3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol
CID 106160760
1-(1H-imidazol-5-yl)-N-methylmethanamine
CID 20675588

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol (CID 115642715) is 3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol?
The InChIKey is KXCTYWWEFVMMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-7(9(5-13)14-2)11-4-8-3-10-6-12-8/h3,6-7,9,11,13H,4-5H2,1-2H3,(H,10,12).
What are the key properties of 3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol?
3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol has a molecular weight of 215.32 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115642715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).