4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine

C16H18ClN3S — CID 52949315

IUPAC4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine
SMILESCC1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H18ClN3S/c1-11-4-2-3-5-14(11)19-20-16-18-15(10-21-16)12-6-8-13(17)9-7-12/h6-11H,2-5H2,1H3,(H,18,20)/b19-14+
InChIKeyJBCSKFKLXZHIIW-XMHGGMMESA-N
MW319.86 g/mol
LogP5.44
Rot. Bonds3

About 4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine (PubChem CID 52949315) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine
PubChem CID52949315
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine
SMILESCC1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H18ClN3S/c1-11-4-2-3-5-14(11)19-20-16-18-15(10-21-16)12-6-8-13(17)9-7-12/h6-11H,2-5H2,1H3,(H,18,20)/b19-14+
InChIKeyJBCSKFKLXZHIIW-XMHGGMMESA-N
XLogP5.44
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.86
LogP ≤ 55.44
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

4-(4-iodophenyl)-N-[(Z)-(2-methylcyclopentylidene)amino]-1,3-thiazol-2-amine
CID 71472465
4-(4-chlorophenyl)-N-[(Z)-(3-methylcyclohexylidene)amino]-1,3-thiazol-2-amine
CID 25193525
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-(4-chlorophenyl)-N-[(Z)-[(1S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
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-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
CID 7431086
N-[(4-methylcyclohexylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 19133250
4-(4-chlorophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
CID 17163601
N-[(E)-(4-methylcycloheptylidene)amino]-4-phenyl-1,3-thiazol-2-amine
CID 11820967
4-(4-chlorophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878374
4-[2-[(2Z)-2-(3-methylcyclopentylidene)hydrazinyl]-1,3-thiazol-4-yl]benzonitrile
CID 90676871
cis-(1S,2R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 8838993

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine (CID 52949315) is 4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine is CC1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine?
The InChIKey is JBCSKFKLXZHIIW-XMHGGMMESA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-11-4-2-3-5-14(11)19-20-16-18-15(10-21-16)12-6-8-13(17)9-7-12/h6-11H,2-5H2,1H3,(H,18,20)/b19-14+.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine has a molecular weight of 319.86 g/mol, XLogP of 5.44, 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)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 52949315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).