N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide

C23H19Cl2N3O4S — CID 23100463

IUPACN-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H19Cl2N3O4S/c1-31-18-7-4-8-19(32-2)20(18)22(30)28-23(33)27-15-6-3-5-14(12-15)26-21(29)16-10-9-13(24)11-17(16)25/h3-12H,1-2H3,(H,26,29)(H2,27,28,30,33)
InChIKeyDLYXMZLVOYWWRJ-UHFFFAOYSA-N
MW504.40 g/mol
LogP5.39
Rot. Bonds6

About N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide

N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 23100463) has the molecular formula C23H19Cl2N3O4S and a molecular weight of 504.40 g/mol. Its IUPAC name is N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID23100463
Molecular FormulaC23H19Cl2N3O4S
Molecular Weight504.40 g/mol
Exact Mass503.05
IUPAC NameN-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H19Cl2N3O4S/c1-31-18-7-4-8-19(32-2)20(18)22(30)28-23(33)27-15-6-3-5-14(12-15)26-21(29)16-10-9-13(24)11-17(16)25/h3-12H,1-2H3,(H,26,29)(H2,27,28,30,33)
InChIKeyDLYXMZLVOYWWRJ-UHFFFAOYSA-N
XLogP5.39
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.39
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

2,4-dichloro-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169954
2,4-dichloro-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939146
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
N-[3-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 3495265
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114280
N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
CID 1227606
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
2,4-dichloro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154669
N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19299824
2-chloro-N-(3-chlorophenyl)-3-methoxybenzamide
CID 45051393
2,4-dichloro-N-[3-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 1048560

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide (CID 23100463) is N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is DLYXMZLVOYWWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4S/c1-31-18-7-4-8-19(32-2)20(18)22(30)28-23(33)27-15-6-3-5-14(12-15)26-21(29)16-10-9-13(24)11-17(16)25/h3-12H,1-2H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 504.40 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 23100463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).