[1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea

C11H10ClN3OS — CID 2798909

IUPAC[1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C11H10ClN3OS/c1-6(14-15-11(13)17)10-5-7-4-8(12)2-3-9(7)16-10/h2-5H,1H3,(H3,13,15,17)
InChIKeyUUMUVXZJHQAESM-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.64
Rot. Bonds2

About [1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea

[1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea (PubChem CID 2798909) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is [1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea
PubChem CID2798909
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name[1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C11H10ClN3OS/c1-6(14-15-11(13)17)10-5-7-4-8(12)2-3-9(7)16-10/h2-5H,1H3,(H3,13,15,17)
InChIKeyUUMUVXZJHQAESM-UHFFFAOYSA-N
XLogP2.64
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.64
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-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea?
The IUPAC name of [1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea (CID 2798909) is [1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for [1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea?
The canonical SMILES for [1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea is CC(=NNC(N)=S)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of [1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea?
The InChIKey is UUMUVXZJHQAESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-6(14-15-11(13)17)10-5-7-4-8(12)2-3-9(7)16-10/h2-5H,1H3,(H3,13,15,17).
What are the key properties of [1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea?
[1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea has a molecular weight of 267.74 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 2798909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).