1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

C8H11N3S2 — CID 6905901

IUPAC1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cccs1
InChIInChI=1S/C8H11N3S2/c1-2-9-8(12)11-10-6-7-4-3-5-13-7/h3-6H,2H2,1H3,(H2,9,11,12)/b10-6+
InChIKeyZAHRLVBYQPAUMY-UXBLZVDNSA-N
MW213.33 g/mol
LogP1.57
Rot. Bonds3

About 1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 6905901) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID6905901
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Name1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cccs1
InChIInChI=1S/C8H11N3S2/c1-2-9-8(12)11-10-6-7-4-3-5-13-7/h3-6H,2H2,1H3,(H2,9,11,12)/b10-6+
InChIKeyZAHRLVBYQPAUMY-UXBLZVDNSA-N
XLogP1.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (CID 6905901) is 1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is CCNC(=S)N/N=C/c1cccs1.
What is the InChIKey of 1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is ZAHRLVBYQPAUMY-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H11N3S2/c1-2-9-8(12)11-10-6-7-4-3-5-13-7/h3-6H,2H2,1H3,(H2,9,11,12)/b10-6+.
What are the key properties of 1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 213.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 6905901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).