1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate

C44H56N2O4S2 — CID 22956204

IUPAC1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)c2ccc(C(=O)Sc3ccccc3NC(=O)C3(CCC(C)C)CCCCC3)cc2)CCCCC1
InChIInChI=1S/C44H56N2O4S2/c1-31(2)23-29-43(25-11-5-12-26-43)41(49)45-35-15-7-9-17-37(35)51-39(47)33-19-21-34(22-20-33)40(48)52-38-18-10-8-16-36(38)46-42(50)44(30-24-32(3)4)27-13-6-14-28-44/h7-10,15-22,31-32H,5-6,11-14,23-30H2,1-4H3,(H,45,49)(H,46,50)
InChIKeyVRNNFUYDRXWGBK-UHFFFAOYSA-N
MW741.08 g/mol
LogP12.20
Rot. Bonds14

About 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate

1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate (PubChem CID 22956204) has the molecular formula C44H56N2O4S2 and a molecular weight of 741.08 g/mol. Its IUPAC name is 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate.

Molecular Properties

Compound Name1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
PubChem CID22956204
Molecular FormulaC44H56N2O4S2
Molecular Weight741.08 g/mol
Exact Mass740.37
IUPAC Name1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)c2ccc(C(=O)Sc3ccccc3NC(=O)C3(CCC(C)C)CCCCC3)cc2)CCCCC1
InChIInChI=1S/C44H56N2O4S2/c1-31(2)23-29-43(25-11-5-12-26-43)41(49)45-35-15-7-9-17-37(35)51-39(47)33-19-21-34(22-20-33)40(48)52-38-18-10-8-16-36(38)46-42(50)44(30-24-32(3)4)27-13-6-14-28-44/h7-10,15-22,31-32H,5-6,11-14,23-30H2,1-4H3,(H,45,49)(H,46,50)
InChIKeyVRNNFUYDRXWGBK-UHFFFAOYSA-N
XLogP12.20
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.08
LogP ≤ 512.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate with MolForge

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Related Compounds

S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
CID 10364176
S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate
CID 22956213
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
CID 22956297
1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide
CID 11955309
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate
CID 74007977
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
CID 20736345
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate
CID 59902913
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride
CID 162334288
(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
CID 162312897
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254

Frequently Asked Questions

What is the IUPAC name of 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate?
The IUPAC name of 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate (CID 22956204) is 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate.
What is the SMILES notation for 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate?
The canonical SMILES for 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate is CC(C)CCC1(C(=O)Nc2ccccc2SC(=O)c2ccc(C(=O)Sc3ccccc3NC(=O)C3(CCC(C)C)CCCCC3)cc2)CCCCC1.
What is the InChIKey of 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate?
The InChIKey is VRNNFUYDRXWGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N2O4S2/c1-31(2)23-29-43(25-11-5-12-26-43)41(49)45-35-15-7-9-17-37(35)51-39(47)33-19-21-34(22-20-33)40(48)52-38-18-10-8-16-36(38)46-42(50)44(30-24-32(3)4)27-13-6-14-28-44/h7-10,15-22,31-32H,5-6,11-14,23-30H2,1-4H3,(H,45,49)(H,46,50).
What are the key properties of 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate?
1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate has a molecular weight of 741.08 g/mol, XLogP of 12.20, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate is sourced from PubChem (CID 22956204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).