3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine

C14H18N2S — CID 3458842

IUPAC3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine
SMILESCCCCn1c(C)cs/c1=N\c1ccccc1
InChIInChI=1S/C14H18N2S/c1-3-4-10-16-12(2)11-17-14(16)15-13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3/b15-14-
InChIKeyXCHXKDUJXZQEDP-PFONDFGASA-N
MW246.38 g/mol
LogP3.89
Rot. Bonds4

About 3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine

3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine (PubChem CID 3458842) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine
PubChem CID3458842
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine
SMILESCCCCn1c(C)cs/c1=N\c1ccccc1
InChIInChI=1S/C14H18N2S/c1-3-4-10-16-12(2)11-17-14(16)15-13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3/b15-14-
InChIKeyXCHXKDUJXZQEDP-PFONDFGASA-N
XLogP3.89
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

S-Ethyl-N-Phenyl-Isothiourea
CID 347590
2-Thiazoline, 2-anilino-
CID 70521
5-Methyl-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383595
S-ethyl-1-phenylisothiourea hydroiodide
CID 20226089
4-methyl-N-(2-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 16196028
N,N-dimethyl-N'-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 659068
N-(4-methylphenyl)-N-(3,4,5-trimethyl-1,3-thiazol-2(3H)-ylidene)amine
CID 823454
Diethyl{2-[4-phenyl-2-(phenylazamethylene)(1,3-thiazolin-3-yl)]ethyl}amine
CID 1537448
2-(4-Methyl-2-phenylimino-1,3-thiazol-3-yl)ethanol;hydrobromide
CID 15945177
3,4-dimethyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 16196215
(Z)-methyl 5,5-dimethyl-2-(phenylimino)-1,3-thiazinane-3-carbodithioate
CID 44441194
(Z)-methyl 2-(2-fluorophenylimino)-5,5-dimethyl-1,3-thiazinane-3-carbodithioate
CID 44441200

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine (CID 3458842) is 3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine is CCCCn1c(C)cs/c1=N\c1ccccc1.
What is the InChIKey of 3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is XCHXKDUJXZQEDP-PFONDFGASA-N. The full InChI is InChI=1S/C14H18N2S/c1-3-4-10-16-12(2)11-17-14(16)15-13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3/b15-14-.
What are the key properties of 3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine?
3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 246.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 3458842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).