N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide

C19H18N4O5S — CID 1130092

IUPACN-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O5S/c24-17(13-3-7-16(8-4-13)23(26)27)21-19(29)20-15-5-1-14(2-6-15)18(25)22-9-11-28-12-10-22/h1-8H,9-12H2,(H2,20,21,24,29)
InChIKeyMITCJQMHLRVRDH-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.19
Rot. Bonds4

About N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide

N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide (PubChem CID 1130092) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
PubChem CID1130092
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O5S/c24-17(13-3-7-16(8-4-13)23(26)27)21-19(29)20-15-5-1-14(2-6-15)18(25)22-9-11-28-12-10-22/h1-8H,9-12H2,(H2,20,21,24,29)
InChIKeyMITCJQMHLRVRDH-UHFFFAOYSA-N
XLogP2.19
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.19
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-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide (CID 1130092) is N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide?
The InChIKey is MITCJQMHLRVRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c24-17(13-3-7-16(8-4-13)23(26)27)21-19(29)20-15-5-1-14(2-6-15)18(25)22-9-11-28-12-10-22/h1-8H,9-12H2,(H2,20,21,24,29).
What are the key properties of N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide?
N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide has a molecular weight of 414.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 1130092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).