2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide

C22H16Cl3N3O3S — CID 17115543

IUPAC2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H16Cl3N3O3S/c1-31-19-11-13(7-9-18(19)27-20(29)14-4-2-3-5-16(14)24)26-22(32)28-21(30)15-10-12(23)6-8-17(15)25/h2-11H,1H3,(H,27,29)(H2,26,28,30,32)
InChIKeyDWTICHFVRVLJSY-UHFFFAOYSA-N
MW508.81 g/mol
LogP6.03
Rot. Bonds5

About 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide

2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide (PubChem CID 17115543) has the molecular formula C22H16Cl3N3O3S and a molecular weight of 508.81 g/mol. Its IUPAC name is 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
PubChem CID17115543
Molecular FormulaC22H16Cl3N3O3S
Molecular Weight508.81 g/mol
Exact Mass507.00
IUPAC Name2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H16Cl3N3O3S/c1-31-19-11-13(7-9-18(19)27-20(29)14-4-2-3-5-16(14)24)26-22(32)28-21(30)15-10-12(23)6-8-17(15)25/h2-11H,1H3,(H,27,29)(H2,26,28,30,32)
InChIKeyDWTICHFVRVLJSY-UHFFFAOYSA-N
XLogP6.03
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.81
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide 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

N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17317119
5-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-methoxybenzamide
CID 17111377
2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
CID 17115563
2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
CID 17317115
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317117
2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide
CID 17117613
2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17115565
2-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]-2-methoxyphenyl]benzamide
CID 17111369
N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17317061
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 23100463
2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide
CID 134110313

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide (CID 17115543) is 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide is COc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide?
The InChIKey is DWTICHFVRVLJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O3S/c1-31-19-11-13(7-9-18(19)27-20(29)14-4-2-3-5-16(14)24)26-22(32)28-21(30)15-10-12(23)6-8-17(15)25/h2-11H,1H3,(H,27,29)(H2,26,28,30,32).
What are the key properties of 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide?
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide has a molecular weight of 508.81 g/mol, XLogP of 6.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17115543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).