S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate

C21H29Cl2NO2S — CID 22956346

IUPACS-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate
SMILESCCCC1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H29Cl2NO2S/c1-5-6-13-7-9-14(10-8-13)19(25)24-17-11-15(22)16(23)12-18(17)27-20(26)21(2,3)4/h11-14H,5-10H2,1-4H3,(H,24,25)
InChIKeyWTDFWAWQUUAANR-UHFFFAOYSA-N
MW430.44 g/mol
LogP7.20
Rot. Bonds5

About S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate

S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate (PubChem CID 22956346) has the molecular formula C21H29Cl2NO2S and a molecular weight of 430.44 g/mol. Its IUPAC name is S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate
PubChem CID22956346
Molecular FormulaC21H29Cl2NO2S
Molecular Weight430.44 g/mol
Exact Mass429.13
IUPAC NameS-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate
SMILESCCCC1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H29Cl2NO2S/c1-5-6-13-7-9-14(10-8-13)19(25)24-17-11-15(22)16(23)12-18(17)27-20(26)21(2,3)4/h11-14H,5-10H2,1-4H3,(H,24,25)
InChIKeyWTDFWAWQUUAANR-UHFFFAOYSA-N
XLogP7.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis[(4-propylcyclohexanecarbonyl)amino]phenyl]-4-propylcyclohexane-1-carboxamide;methane
CID 159362022
4-butyl-N-(2-chloro-4-iodophenyl)cyclohexane-1-carboxamide
CID 107606787
4-N-(2,4-dichlorophenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144433
1-(2,2-dimethylpropanoyl)-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 17224280
N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide
CID 54844663
4-butyl-N-[4-(2-chloropropanoyl)phenyl]cyclohexane-1-carboxamide
CID 82259069
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propylcyclohexane-1-carboxamide
CID 4289230
4-N-(4-chloro-2-methylphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144375
N-(2-aminophenyl)-4-butylcyclohexane-1-carboxamide;hydrochloride
CID 91659324
N-(2-chloro-5-methylphenyl)cyclopropanecarboxamide
CID 70795609
1-N-(2,4-dichlorophenyl)-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144629
4-amino-N-(2,4-dichlorophenyl)cyclohexane-1-carboxamide
CID 54928746

Frequently Asked Questions

What is the IUPAC name of S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate (CID 22956346) is S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate is CCCC1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)C(C)(C)C)CC1.
What is the InChIKey of S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
The InChIKey is WTDFWAWQUUAANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2NO2S/c1-5-6-13-7-9-14(10-8-13)19(25)24-17-11-15(22)16(23)12-18(17)27-20(26)21(2,3)4/h11-14H,5-10H2,1-4H3,(H,24,25).
What are the key properties of S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate has a molecular weight of 430.44 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4,5-dichloro-2-[(4-propylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 22956346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).