3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline

C16H22N2S — CID 114868305

IUPAC3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline
SMILESCC(C)Cc1nc(-c2cccc(N)c2)sc1C(C)C
InChIInChI=1S/C16H22N2S/c1-10(2)8-14-15(11(3)4)19-16(18-14)12-6-5-7-13(17)9-12/h5-7,9-11H,8,17H2,1-4H3
InChIKeyBNLUGAJIGBZBEE-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.71
Rot. Bonds4

About 3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline

3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline (PubChem CID 114868305) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline
PubChem CID114868305
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline
SMILESCC(C)Cc1nc(-c2cccc(N)c2)sc1C(C)C
InChIInChI=1S/C16H22N2S/c1-10(2)8-14-15(11(3)4)19-16(18-14)12-6-5-7-13(17)9-12/h5-7,9-11H,8,17H2,1-4H3
InChIKeyBNLUGAJIGBZBEE-UHFFFAOYSA-N
XLogP4.71
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline?
The IUPAC name of 3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline (CID 114868305) is 3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline.
What is the SMILES notation for 3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline?
The canonical SMILES for 3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline is CC(C)Cc1nc(-c2cccc(N)c2)sc1C(C)C.
What is the InChIKey of 3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline?
The InChIKey is BNLUGAJIGBZBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-10(2)8-14-15(11(3)4)19-16(18-14)12-6-5-7-13(17)9-12/h5-7,9-11H,8,17H2,1-4H3.
What are the key properties of 3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline?
3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline has a molecular weight of 274.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-yl]aniline is sourced from PubChem (CID 114868305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).