4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine

C17H20BrN3S2 — CID 4033199

IUPAC4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Br)s2)n1N=CC1CCCCC1
InChIInChI=1S/C17H20BrN3S2/c1-2-10-19-17-21(20-11-13-6-4-3-5-7-13)14(12-22-17)15-8-9-16(18)23-15/h2,8-9,11-13H,1,3-7,10H2/b19-17-,20-11?
InChIKeyAEASAWHUASHNJG-JJBJCRQGSA-N
MW410.41 g/mol
LogP5.54
Rot. Bonds5

About 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine

4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 4033199) has the molecular formula C17H20BrN3S2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID4033199
Molecular FormulaC17H20BrN3S2
Molecular Weight410.41 g/mol
Exact Mass409.03
IUPAC Name4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Br)s2)n1N=CC1CCCCC1
InChIInChI=1S/C17H20BrN3S2/c1-2-10-19-17-21(20-11-13-6-4-3-5-7-13)14(12-22-17)15-8-9-16(18)23-15/h2,8-9,11-13H,1,3-7,10H2/b19-17-,20-11?
InChIKeyAEASAWHUASHNJG-JJBJCRQGSA-N
XLogP5.54
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine (CID 4033199) is 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(Br)s2)n1N=CC1CCCCC1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is AEASAWHUASHNJG-JJBJCRQGSA-N. The full InChI is InChI=1S/C17H20BrN3S2/c1-2-10-19-17-21(20-11-13-6-4-3-5-7-13)14(12-22-17)15-8-9-16(18)23-15/h2,8-9,11-13H,1,3-7,10H2/b19-17-,20-11?.
What are the key properties of 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine?
4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 410.41 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-3-(cyclohexylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4033199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).