N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide

C18H18N4O4S — CID 1336924

IUPACN-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4S/c23-17(13-2-1-3-16(12-13)22(24)25)20-18(27)19-14-4-6-15(7-5-14)21-8-10-26-11-9-21/h1-7,12H,8-11H2,(H2,19,20,23,27)
InChIKeyBBOUENIAIQGTKN-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.56
Rot. Bonds4

About N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide

N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 1336924) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID1336924
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4S/c23-17(13-2-1-3-16(12-13)22(24)25)20-18(27)19-14-4-6-15(7-5-14)21-8-10-26-11-9-21/h1-7,12H,8-11H2,(H2,19,20,23,27)
InChIKeyBBOUENIAIQGTKN-UHFFFAOYSA-N
XLogP2.56
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.56
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'}

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Related Compounds

N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 766939
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906243
4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906396
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]-4-nitrobenzamide
CID 2908796
N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]-3-nitrobenzamide
CID 2908989
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(3-nitro-benzoyl)-thiourea
CID 3072949
N-(2-(2-(benzyl(methyl)amino)ethoxy)ethylcarbamothioyl)-3-nitrobenzamide
CID 9888147

Frequently Asked Questions

What is the IUPAC name of N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide (CID 1336924) is N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is BBOUENIAIQGTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c23-17(13-2-1-3-16(12-13)22(24)25)20-18(27)19-14-4-6-15(7-5-14)21-8-10-26-11-9-21/h1-7,12H,8-11H2,(H2,19,20,23,27).
What are the key properties of N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 386.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 1336924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).