methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

C24H24ClN3O2S2 — CID 56929617

IUPACmethyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ncc(-c3ccc(NC(=S)Nc4ccc(Cl)cc4)cc3)s2)CC1
InChIInChI=1S/C24H24ClN3O2S2/c1-30-23(29)17-4-2-16(3-5-17)22-26-14-21(32-22)15-6-10-19(11-7-15)27-24(31)28-20-12-8-18(25)9-13-20/h6-14,16-17H,2-5H2,1H3,(H2,27,28,31)
InChIKeyCFJQHRBXWYPLOU-UHFFFAOYSA-N
MW486.06 g/mol
LogP6.72
Rot. Bonds5

About methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 56929617) has the molecular formula C24H24ClN3O2S2 and a molecular weight of 486.06 g/mol. Its IUPAC name is methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID56929617
Molecular FormulaC24H24ClN3O2S2
Molecular Weight486.06 g/mol
Exact Mass485.10
IUPAC Namemethyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ncc(-c3ccc(NC(=S)Nc4ccc(Cl)cc4)cc3)s2)CC1
InChIInChI=1S/C24H24ClN3O2S2/c1-30-23(29)17-4-2-16(3-5-17)22-26-14-21(32-22)15-6-10-19(11-7-15)27-24(31)28-20-12-8-18(25)9-13-20/h6-14,16-17H,2-5H2,1H3,(H2,27,28,31)
InChIKeyCFJQHRBXWYPLOU-UHFFFAOYSA-N
XLogP6.72
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate 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

methyl 4-[5-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 66610522
4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66610104
ethyl 2-[4-[5-[4-[(2,4-dichlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]acetate
CID 66609665
2-[4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]acetic acid
CID 66610758
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 66613411
methyl 4-[(4-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylate
CID 115616953
methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 123277242
4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66609465
tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66610995
methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
CID 59525008
methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate
CID 66610382

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (CID 56929617) is methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ncc(-c3ccc(NC(=S)Nc4ccc(Cl)cc4)cc3)s2)CC1.
What is the InChIKey of methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is CFJQHRBXWYPLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S2/c1-30-23(29)17-4-2-16(3-5-17)22-26-14-21(32-22)15-6-10-19(11-7-15)27-24(31)28-20-12-8-18(25)9-13-20/h6-14,16-17H,2-5H2,1H3,(H2,27,28,31).
What are the key properties of methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 486.06 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 56929617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).