1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea

C17H16BrFN4OS — CID 3001155

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1C#N
InChIInChI=1S/C17H16BrFN4OS/c1-2-24-15-5-4-14(19)12(13(15)9-20)7-8-21-17(25)23-16-6-3-11(18)10-22-16/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
InChIKeyABMFUNFAKALUSS-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.78
Rot. Bonds6

About 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea (PubChem CID 3001155) has the molecular formula C17H16BrFN4OS and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea
PubChem CID3001155
Molecular FormulaC17H16BrFN4OS
Molecular Weight423.31 g/mol
Exact Mass422.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1C#N
InChIInChI=1S/C17H16BrFN4OS/c1-2-24-15-5-4-14(19)12(13(15)9-20)7-8-21-17(25)23-16-6-3-11(18)10-22-16/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
InChIKeyABMFUNFAKALUSS-UHFFFAOYSA-N
XLogP3.78
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.78
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-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea (CID 3001155) is 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea is CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1C#N.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea?
The InChIKey is ABMFUNFAKALUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4OS/c1-2-24-15-5-4-14(19)12(13(15)9-20)7-8-21-17(25)23-16-6-3-11(18)10-22-16/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea has a molecular weight of 423.31 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3001155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).