N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide

C22H20ClN3O3S — CID 15954710

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C22H20ClN3O3S/c1-28-19-13-20(29-2)18(12-17(19)23)26-22(30)25-16-10-8-15(9-11-16)24-21(27)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,24,27)(H2,25,26,30)
InChIKeyQKMDDLJQZUXSCG-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.42
Rot. Bonds6

About N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide (PubChem CID 15954710) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide
PubChem CID15954710
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C22H20ClN3O3S/c1-28-19-13-20(29-2)18(12-17(19)23)26-22(30)25-16-10-8-15(9-11-16)24-21(27)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,24,27)(H2,25,26,30)
InChIKeyQKMDDLJQZUXSCG-UHFFFAOYSA-N
XLogP5.42
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-Chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
N-(5-chloro-2,4-dimethoxyphenyl)-2-phenylbutanamide
CID 2922753
N-[4-[(5-chloro-2,4-dimethoxy-phenyl)carbamothioylamino]phenyl]acetamide
CID 3003375
4-(5-Chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione
CID 671256
N-(5-chloro-2,4-dimethoxyphenyl)-3-fluorobenzamide
CID 835624
1-(5-Chloro-2,4-dimethoxyphenyl)-1-methyl-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-YL]urea
CID 16023448
1-[(1-Benzoyl-2,3-dihydroindol-5-yl)methyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 16029916
N-(5-chloro-2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 16193055
2-(3-benzyl-2,4-dioxoquinazolin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 155322912
Way 150138
CID 3003713
N-[4-[(5-chloro-2,4-dimethoxy-phenyl)carbamothioylamino]-3-methyl-phenyl]furan-2-carboxamide
CID 3006473
N-[4-[(5-chloro-2,4-dimethoxy-phenyl)carbamothioylamino]-2-methyl-phenyl]furan-2-carboxamide
CID 3006474

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide (CID 15954710) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide is COc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide?
The InChIKey is QKMDDLJQZUXSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-28-19-13-20(29-2)18(12-17(19)23)26-22(30)25-16-10-8-15(9-11-16)24-21(27)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,24,27)(H2,25,26,30).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide has a molecular weight of 441.94 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 15954710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).