2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide

C18H16Cl2N4O4S — CID 17127237

IUPAC2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2N4O4S/c19-11-1-3-14(20)13(9-11)17(25)22-18(29)21-12-2-4-15(16(10-12)24(26)27)23-5-7-28-8-6-23/h1-4,9-10H,5-8H2,(H2,21,22,25,29)
InChIKeyQDVTZEKMHMDPPU-UHFFFAOYSA-N
MW455.32 g/mol
LogP3.87
Rot. Bonds4

About 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide

2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17127237) has the molecular formula C18H16Cl2N4O4S and a molecular weight of 455.32 g/mol. Its IUPAC name is 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID17127237
Molecular FormulaC18H16Cl2N4O4S
Molecular Weight455.32 g/mol
Exact Mass454.03
IUPAC Name2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2N4O4S/c19-11-1-3-14(20)13(9-11)17(25)22-18(29)21-12-2-4-15(16(10-12)24(26)27)23-5-7-28-8-6-23/h1-4,9-10H,5-8H2,(H2,21,22,25,29)
InChIKeyQDVTZEKMHMDPPU-UHFFFAOYSA-N
XLogP3.87
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)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

2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
2-chloro-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127061
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314836
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315242
3,5-dichloro-4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127080
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21169785

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide (CID 17127237) is 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is QDVTZEKMHMDPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O4S/c19-11-1-3-14(20)13(9-11)17(25)22-18(29)21-12-2-4-15(16(10-12)24(26)27)23-5-7-28-8-6-23/h1-4,9-10H,5-8H2,(H2,21,22,25,29).
What are the key properties of 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 455.32 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17127237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).