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

C12H17N3S — CID 116965180

IUPAC3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCC(C)(CCN)c1nc(-c2cc[nH]c2)cs1
InChIInChI=1S/C12H17N3S/c1-12(2,4-5-13)11-15-10(8-16-11)9-3-6-14-7-9/h3,6-8,14H,4-5,13H2,1-2H3
InChIKeyGCGLBCOPCVJYJC-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.76
Rot. Bonds4

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

3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine (PubChem CID 116965180) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine
PubChem CID116965180
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCC(C)(CCN)c1nc(-c2cc[nH]c2)cs1
InChIInChI=1S/C12H17N3S/c1-12(2,4-5-13)11-15-10(8-16-11)9-3-6-14-7-9/h3,6-8,14H,4-5,13H2,1-2H3
InChIKeyGCGLBCOPCVJYJC-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
The IUPAC name of 3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine (CID 116965180) is 3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
The canonical SMILES for 3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine is CC(C)(CCN)c1nc(-c2cc[nH]c2)cs1.
What is the InChIKey of 3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
The InChIKey is GCGLBCOPCVJYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-12(2,4-5-13)11-15-10(8-16-11)9-3-6-14-7-9/h3,6-8,14H,4-5,13H2,1-2H3.
What are the key properties of 3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-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-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine is sourced from PubChem (CID 116965180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).