N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline

C18H22N2S — CID 103276582

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline
SMILESCC1=CC(C)CC(CNc2cccc(-c3nccs3)c2)C1
InChIInChI=1S/C18H22N2S/c1-13-8-14(2)10-15(9-13)12-20-17-5-3-4-16(11-17)18-19-6-7-21-18/h3-8,11,13,15,20H,9-10,12H2,1-2H3
InChIKeyCEHHILYZLUSTAM-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.21
Rot. Bonds4

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline (PubChem CID 103276582) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline
PubChem CID103276582
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline
SMILESCC1=CC(C)CC(CNc2cccc(-c3nccs3)c2)C1
InChIInChI=1S/C18H22N2S/c1-13-8-14(2)10-15(9-13)12-20-17-5-3-4-16(11-17)18-19-6-7-21-18/h3-8,11,13,15,20H,9-10,12H2,1-2H3
InChIKeyCEHHILYZLUSTAM-UHFFFAOYSA-N
XLogP5.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline (CID 103276582) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline is CC1=CC(C)CC(CNc2cccc(-c3nccs3)c2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline?
The InChIKey is CEHHILYZLUSTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-13-8-14(2)10-15(9-13)12-20-17-5-3-4-16(11-17)18-19-6-7-21-18/h3-8,11,13,15,20H,9-10,12H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline has a molecular weight of 298.45 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 103276582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).