2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide

C18H18N4O4S — CID 2988452

IUPAC2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H18N4O4S/c23-17(20-18(27)19-13-4-2-1-3-5-13)15-12-14(22(24)25)6-7-16(15)21-8-10-26-11-9-21/h1-7,12H,8-11H2,(H2,19,20,23,27)
InChIKeyRKDQFQDDTIULGN-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.56
Rot. Bonds4

About 2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide

2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide (PubChem CID 2988452) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide
PubChem CID2988452
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H18N4O4S/c23-17(20-18(27)19-13-4-2-1-3-5-13)15-12-14(22(24)25)6-7-16(15)21-8-10-26-11-9-21/h1-7,12H,8-11H2,(H2,19,20,23,27)
InChIKeyRKDQFQDDTIULGN-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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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide?
The IUPAC name of 2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide (CID 2988452) is 2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide.
What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide?
The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide is O=C(NC(=S)Nc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide?
The InChIKey is RKDQFQDDTIULGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c23-17(20-18(27)19-13-4-2-1-3-5-13)15-12-14(22(24)25)6-7-16(15)21-8-10-26-11-9-21/h1-7,12H,8-11H2,(H2,19,20,23,27).
What are the key properties of 2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide?
2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide 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 2-morpholin-4-yl-5-nitro-N-(phenylcarbamothioyl)benzamide is sourced from PubChem (CID 2988452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).