N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide

C19H20Cl2N4O4S2 — CID 4308297

IUPACN-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C19H20Cl2N4O4S2/c1-12(26)22-19(30)23-14-3-5-17(25-6-8-29-9-7-25)18(11-14)31(27,28)24-16-10-13(20)2-4-15(16)21/h2-5,10-11,24H,6-9H2,1H3,(H2,22,23,26,30)
InChIKeyHNZJVOCIVZLYKV-UHFFFAOYSA-N
MW503.43 g/mol
LogP3.46
Rot. Bonds5

About N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide

N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide (PubChem CID 4308297) has the molecular formula C19H20Cl2N4O4S2 and a molecular weight of 503.43 g/mol. Its IUPAC name is N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide
PubChem CID4308297
Molecular FormulaC19H20Cl2N4O4S2
Molecular Weight503.43 g/mol
Exact Mass502.03
IUPAC NameN-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C19H20Cl2N4O4S2/c1-12(26)22-19(30)23-14-3-5-17(25-6-8-29-9-7-25)18(11-14)31(27,28)24-16-10-13(20)2-4-15(16)21/h2-5,10-11,24H,6-9H2,1H3,(H2,22,23,26,30)
InChIKeyHNZJVOCIVZLYKV-UHFFFAOYSA-N
XLogP3.46
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-[3-[(2-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea
CID 3635236
5-amino-N-(2,5-dichlorophenyl)-2-(morpholin-4-yl)benzene-1-sulfonamide
CID 3870175
N-[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]propanamide
CID 4424826
1-[3-[(4-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-(2-methoxyethyl)thiourea
CID 4854225
N-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-2-methylpropanamide
CID 4173641
3-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
CID 4557000
4-acetyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 4337796
1-[4-Chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 4854212
N-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]acetamide
CID 4885403
N-(2,5-dichlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide
CID 3504919
1-(3-Chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680375
1-(2,3-Dichlorophenyl)-3-[3-(morpholin-4-ylsulfonyl)phenyl]urea
CID 2958113

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide (CID 4308297) is N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide?
The InChIKey is HNZJVOCIVZLYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O4S2/c1-12(26)22-19(30)23-14-3-5-17(25-6-8-29-9-7-25)18(11-14)31(27,28)24-16-10-13(20)2-4-15(16)21/h2-5,10-11,24H,6-9H2,1H3,(H2,22,23,26,30).
What are the key properties of N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide?
N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide has a molecular weight of 503.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 4308297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).