2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol

C13H25N3OS — CID 64819967

IUPAC2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
SMILESCC(C)NC(C)(CO)CC(C)Sc1nccn1C
InChIInChI=1S/C13H25N3OS/c1-10(2)15-13(4,9-17)8-11(3)18-12-14-6-7-16(12)5/h6-7,10-11,15,17H,8-9H2,1-5H3
InChIKeyMABFPGPQZFFCGG-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.04
Rot. Bonds7

About 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol

2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol (PubChem CID 64819967) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol.

Molecular Properties

Compound Name2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
PubChem CID64819967
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
SMILESCC(C)NC(C)(CO)CC(C)Sc1nccn1C
InChIInChI=1S/C13H25N3OS/c1-10(2)15-13(4,9-17)8-11(3)18-12-14-6-7-16(12)5/h6-7,10-11,15,17H,8-9H2,1-5H3
InChIKeyMABFPGPQZFFCGG-UHFFFAOYSA-N
XLogP2.04
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}cyclobutyl)methanol
CID 11435800
5-(1-Methylimidazol-2-yl)sulfanylpentan-1-ol
CID 53707058
3-(1-Butylimidazol-2-yl)sulfanylpropan-1-ol
CID 54140127
2-[2-(1-Methylimidazol-2-yl)sulfanylethylamino]ethanol
CID 4678936
(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol
CID 11509850
(2R)-4-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentan-1-ol
CID 11572029
(2R)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol
CID 11584780
(2S)-4-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentan-1-ol
CID 11615430
(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide
CID 11624413
(2R)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol bromide
CID 11624414
1-(Cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol
CID 43166312
1-(1-Methylimidazol-2-yl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166313

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol?
The IUPAC name of 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol (CID 64819967) is 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol.
What is the SMILES notation for 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol?
The canonical SMILES for 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol is CC(C)NC(C)(CO)CC(C)Sc1nccn1C.
What is the InChIKey of 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol?
The InChIKey is MABFPGPQZFFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-10(2)15-13(4,9-17)8-11(3)18-12-14-6-7-16(12)5/h6-7,10-11,15,17H,8-9H2,1-5H3.
What are the key properties of 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol?
2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol has a molecular weight of 271.43 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol is sourced from PubChem (CID 64819967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).