1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea

C10H14N4O2S2 — CID 11346703

IUPAC1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea
SMILESCCN(CC)C(=S)N/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H14N4O2S2/c1-3-13(4-2)10(17)12-11-7-8-5-6-9(18-8)14(15)16/h5-7H,3-4H2,1-2H3,(H,12,17)/b11-7+
InChIKeyFOZWLQGVPPNGAE-YRNVUSSQSA-N
MW286.38 g/mol
LogP2.21
Rot. Bonds5

About 1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea

1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea (PubChem CID 11346703) has the molecular formula C10H14N4O2S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea
PubChem CID11346703
Molecular FormulaC10H14N4O2S2
Molecular Weight286.38 g/mol
Exact Mass286.06
IUPAC Name1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea
SMILESCCN(CC)C(=S)N/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H14N4O2S2/c1-3-13(4-2)10(17)12-11-7-8-5-6-9(18-8)14(15)16/h5-7H,3-4H2,1-2H3,(H,12,17)/b11-7+
InChIKeyFOZWLQGVPPNGAE-YRNVUSSQSA-N
XLogP2.21
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea?
The IUPAC name of 1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea (CID 11346703) is 1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea is CCN(CC)C(=S)N/N=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea?
The InChIKey is FOZWLQGVPPNGAE-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H14N4O2S2/c1-3-13(4-2)10(17)12-11-7-8-5-6-9(18-8)14(15)16/h5-7H,3-4H2,1-2H3,(H,12,17)/b11-7+.
What are the key properties of 1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea?
1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea has a molecular weight of 286.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 11346703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).