2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine

C12H16ClN3S — CID 114082990

IUPAC2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1ncc(-c2csc(Cl)c2)[nH]1
InChIInChI=1S/C12H16ClN3S/c1-7(2)9(4-14)12-15-5-10(16-12)8-3-11(13)17-6-8/h3,5-7,9H,4,14H2,1-2H3,(H,15,16)
InChIKeyQNOFSVAVGBYNDP-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.49
Rot. Bonds4

About 2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine

2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine (PubChem CID 114082990) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine
PubChem CID114082990
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1ncc(-c2csc(Cl)c2)[nH]1
InChIInChI=1S/C12H16ClN3S/c1-7(2)9(4-14)12-15-5-10(16-12)8-3-11(13)17-6-8/h3,5-7,9H,4,14H2,1-2H3,(H,15,16)
InChIKeyQNOFSVAVGBYNDP-UHFFFAOYSA-N
XLogP3.49
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylbutan-1-amine
CID 65230342
3-methyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)butan-1-amine
CID 65231002
2-[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-3-methylbutan-1-amine
CID 65230623
3-methyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)butan-1-amine
CID 65231005
2-(5-bromo-1H-imidazol-2-yl)-3-methylbutan-1-amine
CID 116835015
2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]butan-1-amine
CID 65232570
3-methyl-2-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine
CID 116883007
2-[5-[4-(2-methylpropyl)phenyl]-1H-imidazol-2-yl]propan-1-amine
CID 65232619
[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl] carbamate
CID 175522367
2-(5-phenyl-1H-imidazol-2-yl)butan-1-amine
CID 65233105
2-[5-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propan-1-amine
CID 116876636
2-[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-3-methylbutan-1-ol
CID 116882964

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine?
The IUPAC name of 2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine (CID 114082990) is 2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine is CC(C)C(CN)c1ncc(-c2csc(Cl)c2)[nH]1.
What is the InChIKey of 2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine?
The InChIKey is QNOFSVAVGBYNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-7(2)9(4-14)12-15-5-10(16-12)8-3-11(13)17-6-8/h3,5-7,9H,4,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine?
2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine has a molecular weight of 269.80 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chlorothiophen-3-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 114082990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).