1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea

C14H15N3OS — CID 6060521

IUPAC1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCc1ccccc1)c1ccco1
InChIInChI=1S/C14H15N3OS/c1-11(13-8-5-9-18-13)16-17-14(19)15-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H2,15,17,19)/b16-11+
InChIKeyGHEXCJVKXGPWFH-LFIBNONCSA-N
MW273.36 g/mol
LogP2.67
Rot. Bonds4

About 1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea

1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea (PubChem CID 6060521) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea
PubChem CID6060521
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCc1ccccc1)c1ccco1
InChIInChI=1S/C14H15N3OS/c1-11(13-8-5-9-18-13)16-17-14(19)15-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H2,15,17,19)/b16-11+
InChIKeyGHEXCJVKXGPWFH-LFIBNONCSA-N
XLogP2.67
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.67
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)-1-(furan-2-yl)ethylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea (CID 6060521) is 1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea is C/C(=N\NC(=S)NCc1ccccc1)c1ccco1.
What is the InChIKey of 1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea?
The InChIKey is GHEXCJVKXGPWFH-LFIBNONCSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-11(13-8-5-9-18-13)16-17-14(19)15-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H2,15,17,19)/b16-11+.
What are the key properties of 1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea?
1-benzyl-3-[(E)-1-(furan-2-yl)ethylideneamino]thiourea has a molecular weight of 273.36 g/mol, XLogP of 2.67, 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)-1-(furan-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 6060521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).