[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea

C11H9N5O4S3 — CID 6240316

IUPAC[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc(-c2sc([N+](=O)[O-])cc2[N+](=O)[O-])s1
InChIInChI=1S/C11H9N5O4S3/c1-5(13-14-11(12)21)7-2-3-8(22-7)10-6(15(17)18)4-9(23-10)16(19)20/h2-4H,1H3,(H3,12,14,21)/b13-5+
InChIKeyGYMOKPFVSSBOTM-WLRTZDKTSA-N
MW371.43 g/mol
LogP2.85
Rot. Bonds5

About [(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea

[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea (PubChem CID 6240316) has the molecular formula C11H9N5O4S3 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea
PubChem CID6240316
Molecular FormulaC11H9N5O4S3
Molecular Weight371.43 g/mol
Exact Mass370.98
IUPAC Name[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc(-c2sc([N+](=O)[O-])cc2[N+](=O)[O-])s1
InChIInChI=1S/C11H9N5O4S3/c1-5(13-14-11(12)21)7-2-3-8(22-7)10-6(15(17)18)4-9(23-10)16(19)20/h2-4H,1H3,(H3,12,14,21)/b13-5+
InChIKeyGYMOKPFVSSBOTM-WLRTZDKTSA-N
XLogP2.85
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 [(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea?
The IUPAC name of [(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea (CID 6240316) is [(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1ccc(-c2sc([N+](=O)[O-])cc2[N+](=O)[O-])s1.
What is the InChIKey of [(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea?
The InChIKey is GYMOKPFVSSBOTM-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H9N5O4S3/c1-5(13-14-11(12)21)7-2-3-8(22-7)10-6(15(17)18)4-9(23-10)16(19)20/h2-4H,1H3,(H3,12,14,21)/b13-5+.
What are the key properties of [(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea?
[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea has a molecular weight of 371.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]thiourea is sourced from PubChem (CID 6240316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).