N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine

C13H14ClN2S+ — CID 50878225

IUPACN-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine
SMILESC=CC[n+]1c(C)csc1Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2S/c1-3-8-16-10(2)9-17-13(16)15-12-6-4-11(14)5-7-12/h3-7,9H,1,8H2,2H3/p+1
InChIKeyZREVMYISDDSOKX-UHFFFAOYSA-O
MW265.79 g/mol
LogP3.93
Rot. Bonds4

About N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine

N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine (PubChem CID 50878225) has the molecular formula C13H14ClN2S+ and a molecular weight of 265.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine
PubChem CID50878225
Molecular FormulaC13H14ClN2S+
Molecular Weight265.79 g/mol
Exact Mass265.06
IUPAC NameN-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine
SMILESC=CC[n+]1c(C)csc1Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2S/c1-3-8-16-10(2)9-17-13(16)15-12-6-4-11(14)5-7-12/h3-7,9H,1,8H2,2H3/p+1
InChIKeyZREVMYISDDSOKX-UHFFFAOYSA-O
XLogP3.93
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine (CID 50878225) is N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine is C=CC[n+]1c(C)csc1Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is ZREVMYISDDSOKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13ClN2S/c1-3-8-16-10(2)9-17-13(16)15-12-6-4-11(14)5-7-12/h3-7,9H,1,8H2,2H3/p+1.
What are the key properties of N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine?
N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 265.79 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 50878225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).