1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea

C11H13N5O7S — CID 3844437

IUPAC1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N5O7S/c17-11(12-7-3-4-24(22,23)6-7)14-13-9-2-1-8(15(18)19)5-10(9)16(20)21/h1-2,5,7,13H,3-4,6H2,(H2,12,14,17)
InChIKeyJDNVVAONMWPXKQ-UHFFFAOYSA-N
MW359.32 g/mol
LogP0.32
Rot. Bonds5

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

1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 3844437) has the molecular formula C11H13N5O7S and a molecular weight of 359.32 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID3844437
Molecular FormulaC11H13N5O7S
Molecular Weight359.32 g/mol
Exact Mass359.05
IUPAC Name1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N5O7S/c17-11(12-7-3-4-24(22,23)6-7)14-13-9-2-1-8(15(18)19)5-10(9)16(20)21/h1-2,5,7,13H,3-4,6H2,(H2,12,14,17)
InChIKeyJDNVVAONMWPXKQ-UHFFFAOYSA-N
XLogP0.32
TPSA173.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea
CID 6598448
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
CID 59053633
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
CID 62235008
N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108513508
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 56639891
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947088

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea (CID 3844437) is 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea is O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is JDNVVAONMWPXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O7S/c17-11(12-7-3-4-24(22,23)6-7)14-13-9-2-1-8(15(18)19)5-10(9)16(20)21/h1-2,5,7,13H,3-4,6H2,(H2,12,14,17).
What are the key properties of 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea?
1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 359.32 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3844437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).