1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea

C16H16BrF2N3OS — CID 3001126

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea
SMILESCCOc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C16H16BrF2N3OS/c1-2-23-13-5-4-12(18)15(19)11(13)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
InChIKeyMJRKVMJMSUHOAI-UHFFFAOYSA-N
MW416.29 g/mol
LogP4.05
Rot. Bonds6

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

1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea (PubChem CID 3001126) has the molecular formula C16H16BrF2N3OS and a molecular weight of 416.29 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea
PubChem CID3001126
Molecular FormulaC16H16BrF2N3OS
Molecular Weight416.29 g/mol
Exact Mass415.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea
SMILESCCOc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C16H16BrF2N3OS/c1-2-23-13-5-4-12(18)15(19)11(13)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
InChIKeyMJRKVMJMSUHOAI-UHFFFAOYSA-N
XLogP4.05
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea (CID 3001126) is 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea is CCOc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea?
The InChIKey is MJRKVMJMSUHOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N3OS/c1-2-23-13-5-4-12(18)15(19)11(13)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea has a molecular weight of 416.29 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3001126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).