S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate

C23H34FNO2S — CID 150398128

IUPACS-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)CCC1(C(=O)Nc2c(F)cccc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H34FNO2S/c1-16(2)12-15-23(13-7-6-8-14-23)20(26)25-19-17(24)10-9-11-18(19)28-21(27)22(3,4)5/h9-11,16H,6-8,12-15H2,1-5H3,(H,25,26)
InChIKeyHDEHTVOHDXRGLV-UHFFFAOYSA-N
MW407.60 g/mol
LogP6.82
Rot. Bonds6

About S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate

S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (PubChem CID 150398128) has the molecular formula C23H34FNO2S and a molecular weight of 407.60 g/mol. Its IUPAC name is S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
PubChem CID150398128
Molecular FormulaC23H34FNO2S
Molecular Weight407.60 g/mol
Exact Mass407.23
IUPAC NameS-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)CCC1(C(=O)Nc2c(F)cccc2SC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H34FNO2S/c1-16(2)12-15-23(13-7-6-8-14-23)20(26)25-19-17(24)10-9-11-18(19)28-21(27)22(3,4)5/h9-11,16H,6-8,12-15H2,1-5H3,(H,25,26)
InChIKeyHDEHTVOHDXRGLV-UHFFFAOYSA-N
XLogP6.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.82
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

1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide
CID 11955309
1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
CID 22956204
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
CID 10364176
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
CID 22956297
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate
CID 74007977
1-(aminomethyl)-N-(2,6-difluorophenyl)cyclobutane-1-carboxamide
CID 80587976
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid
CID 115438100
N-(3-cyanophenyl)-1-(3-methylbutyl)cyclohexane-1-carboxamide
CID 141114717
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
CID 20736345
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid
CID 115435469
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate
CID 59902913

Frequently Asked Questions

What is the IUPAC name of S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate (CID 150398128) is S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is CC(C)CCC1(C(=O)Nc2c(F)cccc2SC(=O)C(C)(C)C)CCCCC1.
What is the InChIKey of S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
The InChIKey is HDEHTVOHDXRGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO2S/c1-16(2)12-15-23(13-7-6-8-14-23)20(26)25-19-17(24)10-9-11-18(19)28-21(27)22(3,4)5/h9-11,16H,6-8,12-15H2,1-5H3,(H,25,26).
What are the key properties of S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate?
S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate has a molecular weight of 407.60 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 150398128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).