1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea

C17H14FN5OS — CID 3001157

IUPAC1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea
SMILESCOc1ccc(F)c(CCNC(=S)Nc2ccc(C#N)cn2)c1C#N
InChIInChI=1S/C17H14FN5OS/c1-24-15-4-3-14(18)12(13(15)9-20)6-7-21-17(25)23-16-5-2-11(8-19)10-22-16/h2-5,10H,6-7H2,1H3,(H2,21,22,23,25)
InChIKeyXERIEOGWOGJQKP-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea

1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea (PubChem CID 3001157) has the molecular formula C17H14FN5OS and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea
PubChem CID3001157
Molecular FormulaC17H14FN5OS
Molecular Weight355.40 g/mol
Exact Mass355.09
IUPAC Name1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea
SMILESCOc1ccc(F)c(CCNC(=S)Nc2ccc(C#N)cn2)c1C#N
InChIInChI=1S/C17H14FN5OS/c1-24-15-4-3-14(18)12(13(15)9-20)6-7-21-17(25)23-16-5-2-11(8-19)10-22-16/h2-5,10H,6-7H2,1H3,(H2,21,22,23,25)
InChIKeyXERIEOGWOGJQKP-UHFFFAOYSA-N
XLogP2.50
TPSA93.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.50
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-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea (CID 3001157) is 1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea is COc1ccc(F)c(CCNC(=S)Nc2ccc(C#N)cn2)c1C#N.
What is the InChIKey of 1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea?
The InChIKey is XERIEOGWOGJQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5OS/c1-24-15-4-3-14(18)12(13(15)9-20)6-7-21-17(25)23-16-5-2-11(8-19)10-22-16/h2-5,10H,6-7H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea?
1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea has a molecular weight of 355.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea is sourced from PubChem (CID 3001157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).