N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide

C23H21N3O4S — CID 22780287

IUPACN-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C23H21N3O4S/c1-29-18-12-7-13-19(30-2)20(18)22(28)26-23(31)25-17-11-6-10-16(14-17)24-21(27)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,24,27)(H2,25,26,28,31)
InChIKeyGQQOSQGKYQIBDE-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.08
Rot. Bonds6

About N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide

N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 22780287) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID22780287
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C23H21N3O4S/c1-29-18-12-7-13-19(30-2)20(18)22(28)26-23(31)25-17-11-6-10-16(14-17)24-21(27)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,24,27)(H2,25,26,28,31)
InChIKeyGQQOSQGKYQIBDE-UHFFFAOYSA-N
XLogP4.08
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
N-[(3-benzamidophenyl)carbamothioyl]-2-ethoxybenzamide
CID 17235160
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 23100463
N-(3-benzamidophenyl)-2,4,5-trimethoxybenzamide
CID 55797225
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779683
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 17335731
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235835

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide (CID 22780287) is N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is GQQOSQGKYQIBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-29-18-12-7-13-19(30-2)20(18)22(28)26-23(31)25-17-11-6-10-16(14-17)24-21(27)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 435.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 22780287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).