4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

C19H19N3O5S — CID 17170340

IUPAC4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1OCC1CCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5S/c23-18(13-7-9-14(10-8-13)22(24)25)21-19(28)20-16-5-1-2-6-17(16)27-12-15-4-3-11-26-15/h1-2,5-10,15H,3-4,11-12H2,(H2,20,21,23,28)
InChIKeyXVLPNAVUSBCBJO-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.28
Rot. Bonds6

About 4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17170340) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17170340
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1OCC1CCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5S/c23-18(13-7-9-14(10-8-13)22(24)25)21-19(28)20-16-5-1-2-6-17(16)27-12-15-4-3-11-26-15/h1-2,5-10,15H,3-4,11-12H2,(H2,20,21,23,28)
InChIKeyXVLPNAVUSBCBJO-UHFFFAOYSA-N
XLogP3.28
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.28
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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Related Compounds

3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17170320
N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17170314
4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131039
N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787738
4-chloro-N-[2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17170162
4-methyl-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386200
3,5-dinitro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958009
2-methoxy-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386282
2-bromo-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 93083252
N-(2-ethoxyphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 2590932
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (CID 17170340) is 4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1OCC1CCCO1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is XVLPNAVUSBCBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c23-18(13-7-9-14(10-8-13)22(24)25)21-19(28)20-16-5-1-2-6-17(16)27-12-15-4-3-11-26-15/h1-2,5-10,15H,3-4,11-12H2,(H2,20,21,23,28).
What are the key properties of 4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 401.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17170340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).