N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide

C19H19ClN4O5S — CID 1254616

IUPACN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O5S/c1-28-16-6-5-12(11-15(16)24(26)27)18(25)22-19(30)21-14-4-2-3-13(20)17(14)23-7-9-29-10-8-23/h2-6,11H,7-10H2,1H3,(H2,21,22,25,30)
InChIKeyPWVCXEQGHKHDHR-UHFFFAOYSA-N
MW450.90 g/mol
LogP3.22
Rot. Bonds5

About N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide

N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide (PubChem CID 1254616) has the molecular formula C19H19ClN4O5S and a molecular weight of 450.90 g/mol. Its IUPAC name is N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
PubChem CID1254616
Molecular FormulaC19H19ClN4O5S
Molecular Weight450.90 g/mol
Exact Mass450.08
IUPAC NameN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O5S/c1-28-16-6-5-12(11-15(16)24(26)27)18(25)22-19(30)21-14-4-2-3-13(20)17(14)23-7-9-29-10-8-23/h2-6,11H,7-10H2,1H3,(H2,21,22,25,30)
InChIKeyPWVCXEQGHKHDHR-UHFFFAOYSA-N
XLogP3.22
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

1-(3-Chloro-4-morpholin-4-yl-phenyl)-3-(4-methoxy-3-nitro-benzoyl)-thiourea
CID 1139315
4-ethoxy-N-({[4-(4-methyl-1-piperidinyl)phenyl]amino}carbonothioyl)-3-nitrobenzamide
CID 1288017
4-methoxy-N-[2-(4-morpholinyl)phenyl]-3-nitrobenzamide
CID 1291680
4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 1292253
4-methoxy-3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 1302703
4-ethoxy-3-nitro-N-{[2-(piperidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1305146
4-methoxy-3-nitro-N-{[2-(piperidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1309356
4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 1337736
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338433
4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 2204244
4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 1337084
4-methoxy-3-nitro-N-({[4-(4-propionyl-1-piperazinyl)phenyl]amino}carbonothioyl)benzamide
CID 2958677

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide (CID 1254616) is N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is PWVCXEQGHKHDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5S/c1-28-16-6-5-12(11-15(16)24(26)27)18(25)22-19(30)21-14-4-2-3-13(20)17(14)23-7-9-29-10-8-23/h2-6,11H,7-10H2,1H3,(H2,21,22,25,30).
What are the key properties of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 450.90 g/mol, XLogP of 3.22, 5 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]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1254616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).