[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid

C15H19NO3S — CID 166817254

IUPAC[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
SMILESCC1(C(=O)Nc2ccccc2SC(=O)O)CCCCC1
InChIInChI=1S/C15H19NO3S/c1-15(9-5-2-6-10-15)13(17)16-11-7-3-4-8-12(11)20-14(18)19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyXPTKHCHIYLCRHL-UHFFFAOYSA-N
MW293.39 g/mol
LogP4.37
Rot. Bonds3

About [2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid

[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid (PubChem CID 166817254) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid.

Molecular Properties

Compound Name[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
PubChem CID166817254
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
SMILESCC1(C(=O)Nc2ccccc2SC(=O)O)CCCCC1
InChIInChI=1S/C15H19NO3S/c1-15(9-5-2-6-10-15)13(17)16-11-7-3-4-8-12(11)20-14(18)19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyXPTKHCHIYLCRHL-UHFFFAOYSA-N
XLogP4.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate
CID 22956225
S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate
CID 22956271
1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide
CID 89417733
N-(2-carbamothioylphenyl)-1-methylcyclohexane-1-carboxamide
CID 106827308
N-(2,3-dichlorophenyl)-1-methylcyclohexane-1-carboxamide
CID 141000204
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
CID 10364176
N-[2-[1-(ethylamino)ethyl]phenyl]-1-methylcyclohexane-1-carboxamide
CID 106826466
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate
CID 74007977
S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
CID 88968594
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
CID 22956204

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid?
The IUPAC name of [2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid (CID 166817254) is [2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid.
What is the SMILES notation for [2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid?
The canonical SMILES for [2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid is CC1(C(=O)Nc2ccccc2SC(=O)O)CCCCC1.
What is the InChIKey of [2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid?
The InChIKey is XPTKHCHIYLCRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(9-5-2-6-10-15)13(17)16-11-7-3-4-8-12(11)20-14(18)19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of [2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid?
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid has a molecular weight of 293.39 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid is sourced from PubChem (CID 166817254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).