2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

C20H17Cl2N5O5S2 — CID 3520706

IUPAC2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)nc(OC)n1
InChIInChI=1S/C20H17Cl2N5O5S2/c1-31-17-10-16(24-19(25-17)32-2)27-34(29,30)13-6-4-12(5-7-13)23-20(33)26-18(28)14-8-3-11(21)9-15(14)22/h3-10H,1-2H3,(H,24,25,27)(H2,23,26,28,33)
InChIKeyKIKKFLHVUNZCDF-UHFFFAOYSA-N
MW542.43 g/mol
LogP3.73
Rot. Bonds7

About 2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 3520706) has the molecular formula C20H17Cl2N5O5S2 and a molecular weight of 542.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID3520706
Molecular FormulaC20H17Cl2N5O5S2
Molecular Weight542.43 g/mol
Exact Mass541.00
IUPAC Name2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)nc(OC)n1
InChIInChI=1S/C20H17Cl2N5O5S2/c1-31-17-10-16(24-19(25-17)32-2)27-34(29,30)13-6-4-12(5-7-13)23-20(33)26-18(28)14-8-3-11(21)9-15(14)22/h3-10H,1-2H3,(H,24,25,27)(H2,23,26,28,33)
InChIKeyKIKKFLHVUNZCDF-UHFFFAOYSA-N
XLogP3.73
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 4778784
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-pyridin-4-ylthiourea
CID 134129947
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 4985480
2,6-dichloro-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1322982
1-(3,4-dichlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 2206595
methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4660134
2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4934093
3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355728
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide
CID 89096448
2-(4-chloro-2-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 5218053
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949021

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 3520706) is 2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)nc(OC)n1.
What is the InChIKey of 2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is KIKKFLHVUNZCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O5S2/c1-31-17-10-16(24-19(25-17)32-2)27-34(29,30)13-6-4-12(5-7-13)23-20(33)26-18(28)14-8-3-11(21)9-15(14)22/h3-10H,1-2H3,(H,24,25,27)(H2,23,26,28,33).
What are the key properties of 2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 542.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3520706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).