S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate

C21H29Cl2NO2S — CID 22956361

IUPACS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate
SMILESCCC(=O)Sc1cc(Cl)c(Cl)cc1NC(=O)C1(CCC(C)C)CCCCC1
InChIInChI=1S/C21H29Cl2NO2S/c1-4-19(25)27-18-13-16(23)15(22)12-17(18)24-20(26)21(11-8-14(2)3)9-6-5-7-10-21/h12-14H,4-11H2,1-3H3,(H,24,26)
InChIKeyRJUMMVVPFAXVTE-UHFFFAOYSA-N
MW430.44 g/mol
LogP7.35
Rot. Bonds7

About S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate

S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate (PubChem CID 22956361) has the molecular formula C21H29Cl2NO2S and a molecular weight of 430.44 g/mol. Its IUPAC name is S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate.

Molecular Properties

Compound NameS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate
PubChem CID22956361
Molecular FormulaC21H29Cl2NO2S
Molecular Weight430.44 g/mol
Exact Mass429.13
IUPAC NameS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate
SMILESCCC(=O)Sc1cc(Cl)c(Cl)cc1NC(=O)C1(CCC(C)C)CCCCC1
InChIInChI=1S/C21H29Cl2NO2S/c1-4-19(25)27-18-13-16(23)15(22)12-17(18)24-20(26)21(11-8-14(2)3)9-6-5-7-10-21/h12-14H,4-11H2,1-3H3,(H,24,26)
InChIKeyRJUMMVVPFAXVTE-UHFFFAOYSA-N
XLogP7.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 57.35
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-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
CID 22956330
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride
CID 162334288
N-(3,4-dichlorophenyl)-1-(3-methylbutyl)cyclopentane-1-carboxamide
CID 141114710
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
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-acetamidobutanethioate
CID 20736345
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
S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate
CID 22956213
S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride
CID 162328297

Frequently Asked Questions

What is the IUPAC name of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate?
The IUPAC name of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate (CID 22956361) is S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate.
What is the SMILES notation for S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate?
The canonical SMILES for S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate is CCC(=O)Sc1cc(Cl)c(Cl)cc1NC(=O)C1(CCC(C)C)CCCCC1.
What is the InChIKey of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate?
The InChIKey is RJUMMVVPFAXVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2NO2S/c1-4-19(25)27-18-13-16(23)15(22)12-17(18)24-20(26)21(11-8-14(2)3)9-6-5-7-10-21/h12-14H,4-11H2,1-3H3,(H,24,26).
What are the key properties of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate?
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate has a molecular weight of 430.44 g/mol, XLogP of 7.35, 7 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-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate is sourced from PubChem (CID 22956361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).