1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea

C11H11N5O6S2 — CID 4585450

IUPAC1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)NC2=CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O6S2/c17-15(18)8-1-2-9(10(5-8)16(19)20)13-14-11(23)12-7-3-4-24(21,22)6-7/h1-3,5,13H,4,6H2,(H2,12,14,23)
InChIKeyWIVBSASWYGIUCR-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.61
Rot. Bonds5

About 1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea

1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea (PubChem CID 4585450) has the molecular formula C11H11N5O6S2 and a molecular weight of 373.37 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
PubChem CID4585450
Molecular FormulaC11H11N5O6S2
Molecular Weight373.37 g/mol
Exact Mass373.02
IUPAC Name1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)NC2=CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O6S2/c17-15(18)8-1-2-9(10(5-8)16(19)20)13-14-11(23)12-7-3-4-24(21,22)6-7/h1-3,5,13H,4,6H2,(H2,12,14,23)
InChIKeyWIVBSASWYGIUCR-UHFFFAOYSA-N
XLogP0.61
TPSA156.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.61
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea (CID 4585450) is 1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea is O=[N+]([O-])c1ccc(NNC(=S)NC2=CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The InChIKey is WIVBSASWYGIUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O6S2/c17-15(18)8-1-2-9(10(5-8)16(19)20)13-14-11(23)12-7-3-4-24(21,22)6-7/h1-3,5,13H,4,6H2,(H2,12,14,23).
What are the key properties of 1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
1-(2,4-dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea has a molecular weight of 373.37 g/mol, XLogP of 0.61, 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-dioxo-2,5-dihydrothiophen-3-yl)thiourea is sourced from PubChem (CID 4585450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).