1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea

C16H16FN5OS — CID 3000505

IUPAC1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea
SMILESCCOc1ccnc(CCNC(=S)Nc2ccc(C#N)cn2)c1F
InChIInChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)
InChIKeyPQSCCWFMTRVFDA-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.42
Rot. Bonds6

About 1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea

1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea (PubChem CID 3000505) has the molecular formula C16H16FN5OS and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea
PubChem CID3000505
Molecular FormulaC16H16FN5OS
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC Name1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea
SMILESCCOc1ccnc(CCNC(=S)Nc2ccc(C#N)cn2)c1F
InChIInChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)
InChIKeyPQSCCWFMTRVFDA-UHFFFAOYSA-N
XLogP2.42
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea?
The IUPAC name of 1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea (CID 3000505) is 1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea?
The canonical SMILES for 1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea is CCOc1ccnc(CCNC(=S)Nc2ccc(C#N)cn2)c1F.
What is the InChIKey of 1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea?
The InChIKey is PQSCCWFMTRVFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea?
1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea has a molecular weight of 345.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea is sourced from PubChem (CID 3000505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).