3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine

C12H17N3S — CID 136988794

IUPAC3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine
SMILESCC(C)(CCN)c1csc(-c2ccc[nH]2)n1
InChIInChI=1S/C12H17N3S/c1-12(2,5-6-13)10-8-16-11(15-10)9-4-3-7-14-9/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyUEUNIWBEKXSSHA-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.76
Rot. Bonds4

About 3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine

3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine (PubChem CID 136988794) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine
PubChem CID136988794
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine
SMILESCC(C)(CCN)c1csc(-c2ccc[nH]2)n1
InChIInChI=1S/C12H17N3S/c1-12(2,5-6-13)10-8-16-11(15-10)9-4-3-7-14-9/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyUEUNIWBEKXSSHA-UHFFFAOYSA-N
XLogP2.76
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate
CID 136988902
3-methyl-3-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]butan-1-amine
CID 116888474
N-methyl-1-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]methanamine
CID 137013305
4-propyl-2-(1H-pyrrol-2-yl)-1,3-thiazole
CID 137001721
3-methyl-3-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butan-1-amine
CID 116888443
methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate
CID 136984627
N-methyl-1-[1-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]cyclobutyl]methanamine
CID 136988965
2-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]ethanamine
CID 136988524
3-(2-cyclopentyl-1,3-thiazol-4-yl)-3-methylbutan-1-amine
CID 116888466
2-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 136984470
3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 116965174
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 136984506

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine?
The IUPAC name of 3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine (CID 136988794) is 3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine?
The canonical SMILES for 3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine is CC(C)(CCN)c1csc(-c2ccc[nH]2)n1.
What is the InChIKey of 3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine?
The InChIKey is UEUNIWBEKXSSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-12(2,5-6-13)10-8-16-11(15-10)9-4-3-7-14-9/h3-4,7-8,14H,5-6,13H2,1-2H3.
What are the key properties of 3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine?
3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine has a molecular weight of 235.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]butan-1-amine is sourced from PubChem (CID 136988794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).