5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine

C19H22BrN3S — CID 129439367

IUPAC5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=NNc1ncc(-c3ccc(Br)cc3)s1)C2
InChIInChI=1S/C19H22BrN3S/c1-18(2)13-8-9-19(18,3)16(10-13)22-23-17-21-11-15(24-17)12-4-6-14(20)7-5-12/h4-7,11,13H,8-10H2,1-3H3,(H,21,23)/t13-,19+/m0/s1
InChIKeyLTKMYEXVQANHLA-ORAYPTAESA-N
MW404.38 g/mol
LogP6.19
Rot. Bonds3

About 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine

5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine (PubChem CID 129439367) has the molecular formula C19H22BrN3S and a molecular weight of 404.38 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
PubChem CID129439367
Molecular FormulaC19H22BrN3S
Molecular Weight404.38 g/mol
Exact Mass403.07
IUPAC Name5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=NNc1ncc(-c3ccc(Br)cc3)s1)C2
InChIInChI=1S/C19H22BrN3S/c1-18(2)13-8-9-19(18,3)16(10-13)22-23-17-21-11-15(24-17)12-4-6-14(20)7-5-12/h4-7,11,13H,8-10H2,1-3H3,(H,21,23)/t13-,19+/m0/s1
InChIKeyLTKMYEXVQANHLA-ORAYPTAESA-N
XLogP6.19
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 4540507
3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23314749
4-bromo-N-[2-oxo-2-[(2E)-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 9371020
3-[4-hydroxy-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]-1,3-thiazol-5-yl]indol-2-one
CID 135949620
N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]-2H-tetrazol-5-amine
CID 2851932
(E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine
CID 124885950
N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23350614
N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135938171
5-chloro-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
CID 9370981
5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
CID 23327905
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135706922

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine?
The IUPAC name of 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine (CID 129439367) is 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine is CC1(C)[C@H]2CC[C@]1(C)C(=NNc1ncc(-c3ccc(Br)cc3)s1)C2.
What is the InChIKey of 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine?
The InChIKey is LTKMYEXVQANHLA-ORAYPTAESA-N. The full InChI is InChI=1S/C19H22BrN3S/c1-18(2)13-8-9-19(18,3)16(10-13)22-23-17-21-11-15(24-17)12-4-6-14(20)7-5-12/h4-7,11,13H,8-10H2,1-3H3,(H,21,23)/t13-,19+/m0/s1.
What are the key properties of 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine?
5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 404.38 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 129439367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).