N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C23H29ClN2O3S — CID 54785831

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1OC
InChIInChI=1S/C23H29ClN2O3S/c1-14(2)10-16-6-8-17(9-7-16)15(3)22(27)26-23(30)25-13-18-11-20(28-4)21(29-5)12-19(18)24/h6-9,11-12,14-15H,10,13H2,1-5H3,(H2,25,26,27,30)
InChIKeyDLWZJZSLPZCBMY-UHFFFAOYSA-N
MW449.02 g/mol
LogP4.85
Rot. Bonds8

About N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 54785831) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID54785831
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1OC
InChIInChI=1S/C23H29ClN2O3S/c1-14(2)10-16-6-8-17(9-7-16)15(3)22(27)26-23(30)25-13-18-11-20(28-4)21(29-5)12-19(18)24/h6-9,11-12,14-15H,10,13H2,1-5H3,(H2,25,26,27,30)
InChIKeyDLWZJZSLPZCBMY-UHFFFAOYSA-N
XLogP4.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.85
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-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782762
N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782759
4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
CID 54785834
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
CID 54785745
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide
CID 54785826
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
CID 54785560
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
CID 54785803
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782467
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162646835
3,4-dimethoxy-N'-[2-[4-(2-methylpropyl)phenyl]propanoyl]benzohydrazide
CID 54782152

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 54785831) is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is COc1cc(Cl)c(CNC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1OC.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is DLWZJZSLPZCBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-14(2)10-16-6-8-17(9-7-16)15(3)22(27)26-23(30)25-13-18-11-20(28-4)21(29-5)12-19(18)24/h6-9,11-12,14-15H,10,13H2,1-5H3,(H2,25,26,27,30).
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 449.02 g/mol, XLogP of 4.85, 8 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]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 54785831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).