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

C17H19ClFN3O2S — CID 3001129

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIInChI=1S/C17H19ClFN3O2S/c1-3-24-14-6-5-13(23-2)12(16(14)19)8-9-20-17(25)22-15-7-4-11(18)10-21-15/h4-7,10H,3,8-9H2,1-2H3,(H2,20,21,22,25)
InChIKeySZFTVMMXACFMSI-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.81
Rot. Bonds7

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

1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea (PubChem CID 3001129) has the molecular formula C17H19ClFN3O2S and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea
PubChem CID3001129
Molecular FormulaC17H19ClFN3O2S
Molecular Weight383.88 g/mol
Exact Mass383.09
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIInChI=1S/C17H19ClFN3O2S/c1-3-24-14-6-5-13(23-2)12(16(14)19)8-9-20-17(25)22-15-7-4-11(18)10-21-15/h4-7,10H,3,8-9H2,1-2H3,(H2,20,21,22,25)
InChIKeySZFTVMMXACFMSI-UHFFFAOYSA-N
XLogP3.81
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.81
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-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea (CID 3001129) is 1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea is CCOc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea?
The InChIKey is SZFTVMMXACFMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2S/c1-3-24-14-6-5-13(23-2)12(16(14)19)8-9-20-17(25)22-15-7-4-11(18)10-21-15/h4-7,10H,3,8-9H2,1-2H3,(H2,20,21,22,25).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea has a molecular weight of 383.88 g/mol, XLogP of 3.81, 7 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-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 3001129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).