1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea

C23H16N4O5S — CID 5218625

IUPAC1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc2ccccc12
InChIInChI=1S/C23H16N4O5S/c28-23(24-18-10-5-7-15-6-1-2-8-17(15)18)25-19-9-3-4-11-21(19)33-22-13-12-16(26(29)30)14-20(22)27(31)32/h1-14H,(H2,24,25,28)
InChIKeyTWZLJIXSOXQJAC-UHFFFAOYSA-N
MW460.47 g/mol
LogP6.45
Rot. Bonds6

About 1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea

1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea (PubChem CID 5218625) has the molecular formula C23H16N4O5S and a molecular weight of 460.47 g/mol. Its IUPAC name is 1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea
PubChem CID5218625
Molecular FormulaC23H16N4O5S
Molecular Weight460.47 g/mol
Exact Mass460.08
IUPAC Name1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc2ccccc12
InChIInChI=1S/C23H16N4O5S/c28-23(24-18-10-5-7-15-6-1-2-8-17(15)18)25-19-9-3-4-11-21(19)33-22-13-12-16(26(29)30)14-20(22)27(31)32/h1-14H,(H2,24,25,28)
InChIKeyTWZLJIXSOXQJAC-UHFFFAOYSA-N
XLogP6.45
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 56.45
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'}

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Related Compounds

1-(2,4-difluorophenyl)-3-[2-(2,4-dinitrophenyl)sulfanylphenyl]urea
CID 3386859
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide
CID 10603457
N'-naphthalen-1-yl-N-(3-nitrophenyl)oxamide
CID 108513330
2-methyl-N-(6-nitronaphthalen-1-yl)propanamide
CID 163232974
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
4-(2,4-dinitrophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxamide
CID 15365079
2-(methylamino)-N-naphthalen-1-yl-5-nitrobenzamide
CID 16963020
1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
CID 18431132
N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide
CID 2840888
2-N-naphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,2-dicarboxamide
CID 6610544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea (CID 5218625) is 1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea is O=C(Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc2ccccc12.
What is the InChIKey of 1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea?
The InChIKey is TWZLJIXSOXQJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O5S/c28-23(24-18-10-5-7-15-6-1-2-8-17(15)18)25-19-9-3-4-11-21(19)33-22-13-12-16(26(29)30)14-20(22)27(31)32/h1-14H,(H2,24,25,28).
What are the key properties of 1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea?
1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea has a molecular weight of 460.47 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 5218625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).