2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide

C18H16Cl3N3O2S — CID 1343028

IUPAC2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3N3O2S/c19-11-1-3-13(14(20)9-11)17(25)23-18(27)22-12-2-4-16(15(21)10-12)24-5-7-26-8-6-24/h1-4,9-10H,5-8H2,(H2,22,23,25,27)
InChIKeyUZZNHVMDQDYEMU-UHFFFAOYSA-N
MW444.77 g/mol
LogP4.61
Rot. Bonds3

About 2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide

2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide (PubChem CID 1343028) has the molecular formula C18H16Cl3N3O2S and a molecular weight of 444.77 g/mol. Its IUPAC name is 2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
PubChem CID1343028
Molecular FormulaC18H16Cl3N3O2S
Molecular Weight444.77 g/mol
Exact Mass443.00
IUPAC Name2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3N3O2S/c19-11-1-3-13(14(20)9-11)17(25)23-18(27)22-12-2-4-16(15(21)10-12)24-5-7-26-8-6-24/h1-4,9-10H,5-8H2,(H2,22,23,25,27)
InChIKeyUZZNHVMDQDYEMU-UHFFFAOYSA-N
XLogP4.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.77
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127237
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22777290
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 823754
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
CID 1016468
N-(3-benzoyl-4-morpholin-4-ylphenyl)-2,4-dichlorobenzamide
CID 2953562
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
CID 3297915
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17318351
2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3961658

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide (CID 1343028) is 2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The InChIKey is UZZNHVMDQDYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O2S/c19-11-1-3-13(14(20)9-11)17(25)23-18(27)22-12-2-4-16(15(21)10-12)24-5-7-26-8-6-24/h1-4,9-10H,5-8H2,(H2,22,23,25,27).
What are the key properties of 2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide has a molecular weight of 444.77 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1343028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).