S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate

C22H25NO2S — CID 10523012

IUPACS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
SMILESCC1(C(=O)Nc2ccccc2SC(=O)Cc2ccccc2)CCCCC1
InChIInChI=1S/C22H25NO2S/c1-22(14-8-3-9-15-22)21(25)23-18-12-6-7-13-19(18)26-20(24)16-17-10-4-2-5-11-17/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,23,25)
InChIKeyVXWJWSKNEOIMLR-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.46
Rot. Bonds5

About S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate

S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate (PubChem CID 10523012) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate.

Molecular Properties

Compound NameS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
PubChem CID10523012
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC NameS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
SMILESCC1(C(=O)Nc2ccccc2SC(=O)Cc2ccccc2)CCCCC1
InChIInChI=1S/C22H25NO2S/c1-22(14-8-3-9-15-22)21(25)23-18-12-6-7-13-19(18)26-20(24)16-17-10-4-2-5-11-17/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,23,25)
InChIKeyVXWJWSKNEOIMLR-UHFFFAOYSA-N
XLogP5.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.46
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

Dalcetrapib
CID 6918540
1-(10H-Phenothiazin-10-yl)-2-phenylethan-1-one
CID 1238015
ST094272
CID 646061
2-Phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CID 389490
Cyclohexanecarboxamide, 1-(2-ethylbutyl)-N-(2-mercaptophenyl)-
CID 6918816
Stk238931
CID 926198
2-phenyl-4H-1,4-benzothiazin-3-one
CID 234768
N-[2-(methylsulfanyl)phenyl]benzamide
CID 307228
1-(10H-phenothiazin-10-yl)-2-phenylpropan-1-one
CID 44435193
1-(10H-phenothiazin-10-yl)-2-phenylbutan-1-one
CID 44435196
1-(10H-phenothiazin-10-yl)-4-phenylbutan-1-one
CID 44435200
2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
CID 134821990

Frequently Asked Questions

What is the IUPAC name of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate?
The IUPAC name of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate (CID 10523012) is S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate.
What is the SMILES notation for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate?
The canonical SMILES for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate is CC1(C(=O)Nc2ccccc2SC(=O)Cc2ccccc2)CCCCC1.
What is the InChIKey of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate?
The InChIKey is VXWJWSKNEOIMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-22(14-8-3-9-15-22)21(25)23-18-12-6-7-13-19(18)26-20(24)16-17-10-4-2-5-11-17/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,23,25).
What are the key properties of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate?
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate has a molecular weight of 367.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate is sourced from PubChem (CID 10523012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).