N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide

C20H22Cl2N2O3S — CID 46762566

IUPACN-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
SMILESCCCCOc1ccc(CNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C20H22Cl2N2O3S/c1-3-4-9-27-17-8-5-13(10-18(17)26-2)12-23-20(28)24-19(25)15-7-6-14(21)11-16(15)22/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,23,24,25,28)
InChIKeyHQNXVVOIMXOEIX-UHFFFAOYSA-N
MW441.38 g/mol
LogP4.99
Rot. Bonds8

About N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide

N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide (PubChem CID 46762566) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
PubChem CID46762566
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
SMILESCCCCOc1ccc(CNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C20H22Cl2N2O3S/c1-3-4-9-27-17-8-5-13(10-18(17)26-2)12-23-20(28)24-19(25)15-7-6-14(21)11-16(15)22/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,23,24,25,28)
InChIKeyHQNXVVOIMXOEIX-UHFFFAOYSA-N
XLogP4.99
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.99
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'}

Analyze N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide
CID 54777247
5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide
CID 46762654
2,4-dichloro-N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]benzamide
CID 55931317
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 39971385
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
CID 54785731
(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 46762691
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 39971450
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 46762437
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide (CID 46762566) is N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide is CCCCOc1ccc(CNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide?
The InChIKey is HQNXVVOIMXOEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-3-4-9-27-17-8-5-13(10-18(17)26-2)12-23-20(28)24-19(25)15-7-6-14(21)11-16(15)22/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,23,24,25,28).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide?
N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide has a molecular weight of 441.38 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 46762566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).