N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

C18H16ClN5O2S2 — CID 17098480

IUPACN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1ccc2nsnc2c1
InChIInChI=1S/C18H16ClN5O2S2/c19-12-2-1-3-14(16(12)24-6-8-26-9-7-24)20-18(27)21-17(25)11-4-5-13-15(10-11)23-28-22-13/h1-5,10H,6-9H2,(H2,20,21,25,27)
InChIKeyKRLNPUAVCNCRPS-UHFFFAOYSA-N
MW433.95 g/mol
LogP3.31
Rot. Bonds3

About N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17098480) has the molecular formula C18H16ClN5O2S2 and a molecular weight of 433.95 g/mol. Its IUPAC name is N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID17098480
Molecular FormulaC18H16ClN5O2S2
Molecular Weight433.95 g/mol
Exact Mass433.04
IUPAC NameN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1ccc2nsnc2c1
InChIInChI=1S/C18H16ClN5O2S2/c19-12-2-1-3-14(16(12)24-6-8-26-9-7-24)20-18(27)21-17(25)11-4-5-13-15(10-11)23-28-22-13/h1-5,10H,6-9H2,(H2,20,21,25,27)
InChIKeyKRLNPUAVCNCRPS-UHFFFAOYSA-N
XLogP3.31
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.95
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide 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

3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 3506525
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
3,4-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)benzamide
CID 3478748
N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313864
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 2031433
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17114167

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 17098480) is N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1ccc2nsnc2c1.
What is the InChIKey of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is KRLNPUAVCNCRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S2/c19-12-2-1-3-14(16(12)24-6-8-26-9-7-24)20-18(27)21-17(25)11-4-5-13-15(10-11)23-28-22-13/h1-5,10H,6-9H2,(H2,20,21,25,27).
What are the key properties of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 433.95 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17098480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).