4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine

C19H22ClN3S — CID 7431086

IUPAC4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
SMILESC[C@@H]1[C@H]2C[C@H](C/C2=N\Nc2nc(-c3ccc(Cl)cc3)cs2)C1(C)C
InChIInChI=1S/C19H22ClN3S/c1-11-15-8-13(19(11,2)3)9-16(15)22-23-18-21-17(10-24-18)12-4-6-14(20)7-5-12/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,21,23)/b22-16+/t11-,13-,15-/m1/s1
InChIKeyAPRQKKFWPPUGIR-PFSSNMFBSA-N
MW359.93 g/mol
LogP5.93
Rot. Bonds3

About 4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine (PubChem CID 7431086) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
PubChem CID7431086
Molecular FormulaC19H22ClN3S
Molecular Weight359.93 g/mol
Exact Mass359.12
IUPAC Name4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
SMILESC[C@@H]1[C@H]2C[C@H](C/C2=N\Nc2nc(-c3ccc(Cl)cc3)cs2)C1(C)C
InChIInChI=1S/C19H22ClN3S/c1-11-15-8-13(19(11,2)3)9-16(15)22-23-18-21-17(10-24-18)12-4-6-14(20)7-5-12/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,21,23)/b22-16+/t11-,13-,15-/m1/s1
InChIKeyAPRQKKFWPPUGIR-PFSSNMFBSA-N
XLogP5.93
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.93
LogP ≤ 55.93
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'}

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Related Compounds

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CID 52949315
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CID 23376404
4-(4-chlorophenyl)-N-[(Z)-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
CID 7344988
4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine
CID 155524455
4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
CID 141489832
4-(4-chlorophenyl)-N-[(Z)-(3-methylcyclohexylidene)amino]-1,3-thiazol-2-amine
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4-(4-chlorophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
CID 17163601
4-(4-iodophenyl)-N-[(Z)-(2-methylcyclopentylidene)amino]-1,3-thiazol-2-amine
CID 71472465
N-[(4-methylcyclohexylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 19133250
cis-(1S,2R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
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4-(4-chlorophenyl)-N-[(E)-1-naphthalen-1-ylethylideneamino]-1,3-thiazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine (CID 7431086) is 4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine is C[C@@H]1[C@H]2C[C@H](C/C2=N\Nc2nc(-c3ccc(Cl)cc3)cs2)C1(C)C.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine?
The InChIKey is APRQKKFWPPUGIR-PFSSNMFBSA-N. The full InChI is InChI=1S/C19H22ClN3S/c1-11-15-8-13(19(11,2)3)9-16(15)22-23-18-21-17(10-24-18)12-4-6-14(20)7-5-12/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,21,23)/b22-16+/t11-,13-,15-/m1/s1.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 359.93 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 7431086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).