N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine

C17H22N2OS — CID 15956095

IUPACN-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine
SMILESCC(C)=CCOc1cc(Nc2nccs2)ccc1C(C)C
InChIInChI=1S/C17H22N2OS/c1-12(2)7-9-20-16-11-14(5-6-15(16)13(3)4)19-17-18-8-10-21-17/h5-8,10-11,13H,9H2,1-4H3,(H,18,19)
InChIKeyUGQMWRMKOZLIEJ-UHFFFAOYSA-N
MW302.44 g/mol
LogP5.36
Rot. Bonds6

About N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine

N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine (PubChem CID 15956095) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine
PubChem CID15956095
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine
SMILESCC(C)=CCOc1cc(Nc2nccs2)ccc1C(C)C
InChIInChI=1S/C17H22N2OS/c1-12(2)7-9-20-16-11-14(5-6-15(16)13(3)4)19-17-18-8-10-21-17/h5-8,10-11,13H,9H2,1-4H3,(H,18,19)
InChIKeyUGQMWRMKOZLIEJ-UHFFFAOYSA-N
XLogP5.36
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine (CID 15956095) is N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine is CC(C)=CCOc1cc(Nc2nccs2)ccc1C(C)C.
What is the InChIKey of N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine?
The InChIKey is UGQMWRMKOZLIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12(2)7-9-20-16-11-14(5-6-15(16)13(3)4)19-17-18-8-10-21-17/h5-8,10-11,13H,9H2,1-4H3,(H,18,19).
What are the key properties of N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine?
N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine has a molecular weight of 302.44 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylbut-2-enoxy)-4-propan-2-ylphenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 15956095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).