S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate

C22H35NOS — CID 151208257

IUPACS-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate
SMILESCCC(CC)CC1(Nc2ccccc2SC(=O)C(C)C)CCCCC1
InChIInChI=1S/C22H35NOS/c1-5-18(6-2)16-22(14-10-7-11-15-22)23-19-12-8-9-13-20(19)25-21(24)17(3)4/h8-9,12-13,17-18,23H,5-7,10-11,14-16H2,1-4H3
InChIKeyNJSVTPAILVYBAS-UHFFFAOYSA-N
MW361.60 g/mol
LogP6.90
Rot. Bonds8

About S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate

S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate (PubChem CID 151208257) has the molecular formula C22H35NOS and a molecular weight of 361.60 g/mol. Its IUPAC name is S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate
PubChem CID151208257
Molecular FormulaC22H35NOS
Molecular Weight361.60 g/mol
Exact Mass361.24
IUPAC NameS-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate
SMILESCCC(CC)CC1(Nc2ccccc2SC(=O)C(C)C)CCCCC1
InChIInChI=1S/C22H35NOS/c1-5-18(6-2)16-22(14-10-7-11-15-22)23-19-12-8-9-13-20(19)25-21(24)17(3)4/h8-9,12-13,17-18,23H,5-7,10-11,14-16H2,1-4H3
InChIKeyNJSVTPAILVYBAS-UHFFFAOYSA-N
XLogP6.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.60
LogP ≤ 56.90
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

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 3,3,3-trideuterio-2-(trideuteriomethyl)propanethioate
CID 76973697
S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
CID 59067092
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate
CID 25059994
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate
CID 162474079
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate
CID 142965894
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate
CID 162474084
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
CID 20736345
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
N-[2-(1-hydroxyethyl)phenyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 65241986
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
N-[1-(hydroxymethyl)cyclohexyl]-2-(propan-2-ylamino)benzamide
CID 63108494

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate?
The IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate (CID 151208257) is S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate is CCC(CC)CC1(Nc2ccccc2SC(=O)C(C)C)CCCCC1.
What is the InChIKey of S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate?
The InChIKey is NJSVTPAILVYBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NOS/c1-5-18(6-2)16-22(14-10-7-11-15-22)23-19-12-8-9-13-20(19)25-21(24)17(3)4/h8-9,12-13,17-18,23H,5-7,10-11,14-16H2,1-4H3.
What are the key properties of S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate?
S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate has a molecular weight of 361.60 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate is sourced from PubChem (CID 151208257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).