1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea

C13H11ClN4OS — CID 3001139

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea
SMILESN#Cc1ccoc1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H11ClN4OS/c14-10-1-2-12(17-8-10)18-13(20)16-5-3-11-9(7-15)4-6-19-11/h1-2,4,6,8H,3,5H2,(H2,16,17,18,20)
InChIKeyLIYNCRHQGJVEOI-UHFFFAOYSA-N
MW306.78 g/mol
LogP2.73
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea (PubChem CID 3001139) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea
PubChem CID3001139
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea
SMILESN#Cc1ccoc1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H11ClN4OS/c14-10-1-2-12(17-8-10)18-13(20)16-5-3-11-9(7-15)4-6-19-11/h1-2,4,6,8H,3,5H2,(H2,16,17,18,20)
InChIKeyLIYNCRHQGJVEOI-UHFFFAOYSA-N
XLogP2.73
TPSA73.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea (CID 3001139) is 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea is N#Cc1ccoc1CCNC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea?
The InChIKey is LIYNCRHQGJVEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c14-10-1-2-12(17-8-10)18-13(20)16-5-3-11-9(7-15)4-6-19-11/h1-2,4,6,8H,3,5H2,(H2,16,17,18,20).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea has a molecular weight of 306.78 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea is sourced from PubChem (CID 3001139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).