1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea

C11H12N4O6S2 — CID 3770511

IUPAC1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O6S2/c16-14(17)8-1-2-9(10(5-8)15(18)19)13-11(22)12-7-3-4-23(20,21)6-7/h1-2,5,7H,3-4,6H2,(H2,12,13,22)
InChIKeyHNFCRVFGAMSVBN-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.98
Rot. Bonds4

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

1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3770511) has the molecular formula C11H12N4O6S2 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID3770511
Molecular FormulaC11H12N4O6S2
Molecular Weight360.37 g/mol
Exact Mass360.02
IUPAC Name1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O6S2/c16-14(17)8-1-2-9(10(5-8)15(18)19)13-11(22)12-7-3-4-23(20,21)6-7/h1-2,5,7H,3-4,6H2,(H2,12,13,22)
InChIKeyHNFCRVFGAMSVBN-UHFFFAOYSA-N
XLogP0.98
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.98
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea (CID 3770511) is 1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is HNFCRVFGAMSVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O6S2/c16-14(17)8-1-2-9(10(5-8)15(18)19)13-11(22)12-7-3-4-23(20,21)6-7/h1-2,5,7H,3-4,6H2,(H2,12,13,22).
What are the key properties of 1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea?
1-(2,4-dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 360.37 g/mol, XLogP of 0.98, 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-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3770511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).