4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine

C13H17N2S+ — CID 4745283

IUPAC4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine
SMILESCC(C)Cc1ccc(-c2csc(N)[nH+]2)cc1
InChIInChI=1S/C13H16N2S/c1-9(2)7-10-3-5-11(6-4-10)12-8-16-13(14)15-12/h3-6,8-9H,7H2,1-2H3,(H2,14,15)/p+1
InChIKeyQHFXFYBCBXWOGR-UHFFFAOYSA-O
MW233.36 g/mol
LogP3.01
Rot. Bonds3

About 4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine

4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine (PubChem CID 4745283) has the molecular formula C13H17N2S+ and a molecular weight of 233.36 g/mol. Its IUPAC name is 4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine
PubChem CID4745283
Molecular FormulaC13H17N2S+
Molecular Weight233.36 g/mol
Exact Mass233.11
IUPAC Name4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine
SMILESCC(C)Cc1ccc(-c2csc(N)[nH+]2)cc1
InChIInChI=1S/C13H16N2S/c1-9(2)7-10-3-5-11(6-4-10)12-8-16-13(14)15-12/h3-6,8-9H,7H2,1-2H3,(H2,14,15)/p+1
InChIKeyQHFXFYBCBXWOGR-UHFFFAOYSA-O
XLogP3.01
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine (CID 4745283) is 4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine is CC(C)Cc1ccc(-c2csc(N)[nH+]2)cc1.
What is the InChIKey of 4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine?
The InChIKey is QHFXFYBCBXWOGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N2S/c1-9(2)7-10-3-5-11(6-4-10)12-8-16-13(14)15-12/h3-6,8-9H,7H2,1-2H3,(H2,14,15)/p+1.
What are the key properties of 4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine?
4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine has a molecular weight of 233.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 4745283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).