(5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate

C15H14N4O5S2 — CID 145483418

IUPAC(5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate
SMILESCN/N=C(/Sc1ccc([N+](=O)[O-])s1)N(C=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N4O5S2/c1-16-17-15(26-14-5-4-13(25-14)19(21)22)18(9-20)10-2-3-11-12(8-10)24-7-6-23-11/h2-5,8-9,16H,6-7H2,1H3/b17-15+
InChIKeyHCENARDNMRIODI-BMRADRMJSA-N
MW394.43 g/mol
LogP2.67
Rot. Bonds5

About (5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate

(5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate (PubChem CID 145483418) has the molecular formula C15H14N4O5S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is (5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate.

Molecular Properties

Compound Name(5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate
PubChem CID145483418
Molecular FormulaC15H14N4O5S2
Molecular Weight394.43 g/mol
Exact Mass394.04
IUPAC Name(5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate
SMILESCN/N=C(/Sc1ccc([N+](=O)[O-])s1)N(C=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N4O5S2/c1-16-17-15(26-14-5-4-13(25-14)19(21)22)18(9-20)10-2-3-11-12(8-10)24-7-6-23-11/h2-5,8-9,16H,6-7H2,1H3/b17-15+
InChIKeyHCENARDNMRIODI-BMRADRMJSA-N
XLogP2.67
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate?
The IUPAC name of (5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate (CID 145483418) is (5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate.
What is the SMILES notation for (5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate?
The canonical SMILES for (5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate is CN/N=C(/Sc1ccc([N+](=O)[O-])s1)N(C=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate?
The InChIKey is HCENARDNMRIODI-BMRADRMJSA-N. The full InChI is InChI=1S/C15H14N4O5S2/c1-16-17-15(26-14-5-4-13(25-14)19(21)22)18(9-20)10-2-3-11-12(8-10)24-7-6-23-11/h2-5,8-9,16H,6-7H2,1H3/b17-15+.
What are the key properties of (5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate?
(5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate has a molecular weight of 394.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate is sourced from PubChem (CID 145483418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).