N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide

C14H17N3O4S — CID 2908796

IUPACN-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide
SMILESCC1CN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1
InChIInChI=1S/C14H17N3O4S/c1-9-7-16(8-10(2)21-9)14(22)15-13(18)11-3-5-12(6-4-11)17(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,15,18,22)
InChIKeyKPFVVPVDDOEMPD-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.72
Rot. Bonds2

About N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide

N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide (PubChem CID 2908796) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide
PubChem CID2908796
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide
SMILESCC1CN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1
InChIInChI=1S/C14H17N3O4S/c1-9-7-16(8-10(2)21-9)14(22)15-13(18)11-3-5-12(6-4-11)17(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,15,18,22)
InChIKeyKPFVVPVDDOEMPD-UHFFFAOYSA-N
XLogP1.72
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Morpholino(4-nitrophenyl)methanone
CID 220838
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-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-4-nitrobenzamide
CID 2908341
N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]-3-nitrobenzamide
CID 2908989
N-(2-(2-(benzyl(methyl)amino)ethoxy)ethylcarbamothioyl)-3-nitrobenzamide
CID 9888147
N-(morpholine-4-carbothioyl)-4-nitrobenzamide
CID 763764
1-[4-(Morpholine-4-carbonyl)-phenyl]-3-(4-nitro-benzoyl)-thiourea
CID 1130092
3-methyl-N-{[2-(morpholin-4-yl)phenyl]carbamothioyl}-4-nitrobenzamide
CID 1313016
N-({[4-(4-morpholinyl)phenyl]amino}carbonothioyl)-3-nitrobenzamide
CID 1336924
N-{[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl}-3-nitrobenzamide
CID 1422035

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide?
The IUPAC name of N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide (CID 2908796) is N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide?
The canonical SMILES for N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide is CC1CN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1.
What is the InChIKey of N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide?
The InChIKey is KPFVVPVDDOEMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-9-7-16(8-10(2)21-9)14(22)15-13(18)11-3-5-12(6-4-11)17(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,15,18,22).
What are the key properties of N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide?
N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide has a molecular weight of 323.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylmorpholine-4-carbothioyl)-4-nitrobenzamide is sourced from PubChem (CID 2908796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).