N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide

C24H23ClN2O3S — CID 87073657

IUPACN-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H23ClN2O3S/c1-29-21-11-3-17(4-12-21)15-27(16-18-5-13-22(30-2)14-6-18)24(31)26-23(28)19-7-9-20(25)10-8-19/h3-14H,15-16H2,1-2H3,(H,26,28,31)
InChIKeyZEWLDENCPNSDGR-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.07
Rot. Bonds7

About N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide

N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide (PubChem CID 87073657) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide
PubChem CID87073657
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H23ClN2O3S/c1-29-21-11-3-17(4-12-21)15-27(16-18-5-13-22(30-2)14-6-18)24(31)26-23(28)19-7-9-20(25)10-8-19/h3-14H,15-16H2,1-2H3,(H,26,28,31)
InChIKeyZEWLDENCPNSDGR-UHFFFAOYSA-N
XLogP5.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
N-(dipropylcarbamothioyl)-4-methoxybenzamide
CID 2223274
N-[2-[acetyl-[(4-chlorophenyl)methyl]amino]ethyl]-4-methoxybenzamide
CID 113054840
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659
4-chloro-N-(dipropylcarbamothioyl)benzamide
CID 4924321
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
4-chloro-N-[2-(4-methoxyphenyl)-2-oxoacetyl]benzamide
CID 102136458
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
1-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 60650580
4-[[(4-methoxyphenyl)methylcarbamothioyl-methylamino]methyl]-N-methylbenzamide
CID 8500043
1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4104242
4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide
CID 11022677

Frequently Asked Questions

What is the IUPAC name of N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide (CID 87073657) is N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide is COc1ccc(CN(Cc2ccc(OC)cc2)C(=S)NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide?
The InChIKey is ZEWLDENCPNSDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-29-21-11-3-17(4-12-21)15-27(16-18-5-13-22(30-2)14-6-18)24(31)26-23(28)19-7-9-20(25)10-8-19/h3-14H,15-16H2,1-2H3,(H,26,28,31).
What are the key properties of N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide?
N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide has a molecular weight of 454.98 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide is sourced from PubChem (CID 87073657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).