N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide

C19H20N4O4S — CID 1422035

IUPACN-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O4S/c24-18(15-2-1-3-17(12-15)23(25)26)21-19(28)20-16-6-4-14(5-7-16)13-22-8-10-27-11-9-22/h1-7,12H,8-11,13H2,(H2,20,21,24,28)
InChIKeyVPSPIGPJZMEBAB-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.55
Rot. Bonds5

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

N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 1422035) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID1422035
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O4S/c24-18(15-2-1-3-17(12-15)23(25)26)21-19(28)20-16-6-4-14(5-7-16)13-22-8-10-27-11-9-22/h1-7,12H,8-11,13H2,(H2,20,21,24,28)
InChIKeyVPSPIGPJZMEBAB-UHFFFAOYSA-N
XLogP2.55
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide (CID 1422035) is N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is VPSPIGPJZMEBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c24-18(15-2-1-3-17(12-15)23(25)26)21-19(28)20-16-6-4-14(5-7-16)13-22-8-10-27-11-9-22/h1-7,12H,8-11,13H2,(H2,20,21,24,28).
What are the key properties of N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 400.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 1422035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).