1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

C12H14N4O7S — CID 3754356

IUPAC1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIInChI=1S/C12H14N4O7S/c1-12(4-5-24(22,23)7-12)14-11(17)13-9-3-2-8(15(18)19)6-10(9)16(20)21/h2-3,6H,4-5,7H2,1H3,(H2,13,14,17)
InChIKeyQJRAILVUXQRTBF-UHFFFAOYSA-N
MW358.33 g/mol
LogP1.20
Rot. Bonds4

About 1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 3754356) has the molecular formula C12H14N4O7S and a molecular weight of 358.33 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID3754356
Molecular FormulaC12H14N4O7S
Molecular Weight358.33 g/mol
Exact Mass358.06
IUPAC Name1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIInChI=1S/C12H14N4O7S/c1-12(4-5-24(22,23)7-12)14-11(17)13-9-3-2-8(15(18)19)6-10(9)16(20)21/h2-3,6H,4-5,7H2,1H3,(H2,13,14,17)
InChIKeyQJRAILVUXQRTBF-UHFFFAOYSA-N
XLogP1.20
TPSA161.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-dinitrophenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496109
1-(2,4-dinitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496110
1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7041338
4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 51146157
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 8571499
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea
CID 3790980
3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 62681284
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)thiourea
CID 3753811
1-(2,4-dinitrophenyl)-3-nitrourea
CID 12548690
(2,4-dinitrophenyl)carbamic acid
CID 154114547
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880581

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 3754356) is 1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CC1(NC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is QJRAILVUXQRTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O7S/c1-12(4-5-24(22,23)7-12)14-11(17)13-9-3-2-8(15(18)19)6-10(9)16(20)21/h2-3,6H,4-5,7H2,1H3,(H2,13,14,17).
What are the key properties of 1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 358.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3754356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).