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

C24H39ClN2O3S — CID 54791261

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)NCc1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C24H39ClN2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(28)27-24(31)26-18-19-16-21(29-2)22(30-3)17-20(19)25/h16-17H,4-15,18H2,1-3H3,(H2,26,27,28,31)
InChIKeyDFOXJQYUBSWGNP-UHFFFAOYSA-N
MW471.11 g/mol
LogP6.55
Rot. Bonds16

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

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide (PubChem CID 54791261) has the molecular formula C24H39ClN2O3S and a molecular weight of 471.11 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
PubChem CID54791261
Molecular FormulaC24H39ClN2O3S
Molecular Weight471.11 g/mol
Exact Mass470.24
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)NCc1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C24H39ClN2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(28)27-24(31)26-18-19-16-21(29-2)22(30-3)17-20(19)25/h16-17H,4-15,18H2,1-3H3,(H2,26,27,28,31)
InChIKeyDFOXJQYUBSWGNP-UHFFFAOYSA-N
XLogP6.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.11
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]hexanamide
CID 54785381
N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide
CID 54786049
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
CID 54785731
N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
CID 46762734
3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate
CID 54785804
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide
CID 4958993
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide
CID 54785826
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
CID 54785745
4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
CID 54785834
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
CID 54785803

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide (CID 54791261) is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)NCc1cc(OC)c(OC)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide?
The InChIKey is DFOXJQYUBSWGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClN2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(28)27-24(31)26-18-19-16-21(29-2)22(30-3)17-20(19)25/h16-17H,4-15,18H2,1-3H3,(H2,26,27,28,31).
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide?
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide has a molecular weight of 471.11 g/mol, XLogP of 6.55, 16 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]tetradecanamide is sourced from PubChem (CID 54791261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).