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

C13H13N3S2 — CID 5349826

IUPAC1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C/c1cccs1
InChIInChI=1S/C13H13N3S2/c17-13(14-9-11-5-2-1-3-6-11)16-15-10-12-7-4-8-18-12/h1-8,10H,9H2,(H2,14,16,17)/b15-10+
InChIKeyHLELKYXLZHJXFY-XNTDXEJSSA-N
MW275.40 g/mol
LogP2.75
Rot. Bonds4

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

1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 5349826) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID5349826
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C/c1cccs1
InChIInChI=1S/C13H13N3S2/c17-13(14-9-11-5-2-1-3-6-11)16-15-10-12-7-4-8-18-12/h1-8,10H,9H2,(H2,14,16,17)/b15-10+
InChIKeyHLELKYXLZHJXFY-XNTDXEJSSA-N
XLogP2.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.75
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-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (CID 5349826) is 1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is S=C(NCc1ccccc1)N/N=C/c1cccs1.
What is the InChIKey of 1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is HLELKYXLZHJXFY-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H13N3S2/c17-13(14-9-11-5-2-1-3-6-11)16-15-10-12-7-4-8-18-12/h1-8,10H,9H2,(H2,14,16,17)/b15-10+.
What are the key properties of 1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 275.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 5349826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).