N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide

C16H23ClN2O2S — CID 4958993

IUPACN-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H23ClN2O2S/c1-3-4-5-6-7-8-15(20)19-16(22)18-12-9-10-14(21-2)13(17)11-12/h9-11H,3-8H2,1-2H3,(H2,18,19,20,22)
InChIKeyDBXUIOYDLXYIFT-UHFFFAOYSA-N
MW342.89 g/mol
LogP4.52
Rot. Bonds8

About N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide

N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide (PubChem CID 4958993) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide
PubChem CID4958993
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC NameN-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H23ClN2O2S/c1-3-4-5-6-7-8-15(20)19-16(22)18-12-9-10-14(21-2)13(17)11-12/h9-11H,3-8H2,1-2H3,(H2,18,19,20,22)
InChIKeyDBXUIOYDLXYIFT-UHFFFAOYSA-N
XLogP4.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide
CID 91310284
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
CID 43878115

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide (CID 4958993) is N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide?
The InChIKey is DBXUIOYDLXYIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-3-4-5-6-7-8-15(20)19-16(22)18-12-9-10-14(21-2)13(17)11-12/h9-11H,3-8H2,1-2H3,(H2,18,19,20,22).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide?
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide has a molecular weight of 342.89 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide is sourced from PubChem (CID 4958993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).