N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide

C17H23ClN2O3S — CID 54785826

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C17H23ClN2O3S/c1-22-14-8-12(13(18)9-15(14)23-2)10-19-17(24)20-16(21)11-6-4-3-5-7-11/h8-9,11H,3-7,10H2,1-2H3,(H2,19,20,21,24)
InChIKeyOUCOUHFXUPQCFM-UHFFFAOYSA-N
MW370.90 g/mol
LogP3.43
Rot. Bonds5

About N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide (PubChem CID 54785826) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide
PubChem CID54785826
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C17H23ClN2O3S/c1-22-14-8-12(13(18)9-15(14)23-2)10-19-17(24)20-16(21)11-6-4-3-5-7-11/h8-9,11H,3-7,10H2,1-2H3,(H2,19,20,21,24)
InChIKeyOUCOUHFXUPQCFM-UHFFFAOYSA-N
XLogP3.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
CID 54785745
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
CID 54785834
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
CID 54785803
N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide
CID 54786049
N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutanecarboxamide
CID 110781882
4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid
CID 54785552
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
CID 54785560
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 54785753
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54785831
N-[(4,5-dichloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 158921013

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide (CID 54785826) is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide is COc1cc(Cl)c(CNC(=S)NC(=O)C2CCCCC2)cc1OC.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide?
The InChIKey is OUCOUHFXUPQCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3S/c1-22-14-8-12(13(18)9-15(14)23-2)10-19-17(24)20-16(21)11-6-4-3-5-7-11/h8-9,11H,3-7,10H2,1-2H3,(H2,19,20,21,24).
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide?
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide has a molecular weight of 370.90 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 54785826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).