N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

C22H21N5O4S — CID 17098781

IUPACN-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1ccc2cccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2n1
InChIInChI=1S/C22H21N5O4S/c1-14-5-6-15-3-2-4-18(20(15)23-14)24-22(32)25-21(28)17-13-16(27(29)30)7-8-19(17)26-9-11-31-12-10-26/h2-8,13H,9-12H2,1H3,(H2,24,25,28,32)
InChIKeyMRVLDXVDPPPQSF-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.41
Rot. Bonds4

About N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 17098781) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID17098781
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC NameN-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1ccc2cccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2n1
InChIInChI=1S/C22H21N5O4S/c1-14-5-6-15-3-2-4-18(20(15)23-14)24-22(32)25-21(28)17-13-16(27(29)30)7-8-19(17)26-9-11-31-12-10-26/h2-8,13H,9-12H2,1H3,(H2,24,25,28,32)
InChIKeyMRVLDXVDPPPQSF-UHFFFAOYSA-N
XLogP3.41
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide 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-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688347
2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23096101
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17334703
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43913817
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55700716
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 17098781) is N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is Cc1ccc2cccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2n1.
What is the InChIKey of N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is MRVLDXVDPPPQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-14-5-6-15-3-2-4-18(20(15)23-14)24-22(32)25-21(28)17-13-16(27(29)30)7-8-19(17)26-9-11-31-12-10-26/h2-8,13H,9-12H2,1H3,(H2,24,25,28,32).
What are the key properties of N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 451.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 17098781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).