N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine

C13H14Cl2N2S — CID 2393481

IUPACN-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
SMILESCCCCNc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C13H14Cl2N2S/c1-2-3-6-16-13-17-12(8-18-13)10-5-4-9(14)7-11(10)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyGWQDAMGDNDSUDX-UHFFFAOYSA-N
MW301.24 g/mol
LogP5.33
Rot. Bonds5

About N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine

N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine (PubChem CID 2393481) has the molecular formula C13H14Cl2N2S and a molecular weight of 301.24 g/mol. Its IUPAC name is N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
PubChem CID2393481
Molecular FormulaC13H14Cl2N2S
Molecular Weight301.24 g/mol
Exact Mass300.03
IUPAC NameN-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
SMILESCCCCNc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C13H14Cl2N2S/c1-2-3-6-16-13-17-12(8-18-13)10-5-4-9(14)7-11(10)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyGWQDAMGDNDSUDX-UHFFFAOYSA-N
XLogP5.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.24
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine (CID 2393481) is N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine is CCCCNc1nc(-c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine?
The InChIKey is GWQDAMGDNDSUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2S/c1-2-3-6-16-13-17-12(8-18-13)10-5-4-9(14)7-11(10)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,17).
What are the key properties of N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine?
N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 301.24 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2393481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).