1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea

C16H16ClFIN3OS — CID 3001153

IUPAC1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl
InChIInChI=1S/C16H16ClFIN3OS/c1-2-23-13-5-4-12(18)11(15(13)17)7-8-20-16(24)22-14-6-3-10(19)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
InChIKeyJJMUSKOQMJXJNA-UHFFFAOYSA-N
MW479.75 g/mol
LogP4.41
Rot. Bonds6

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

1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea (PubChem CID 3001153) has the molecular formula C16H16ClFIN3OS and a molecular weight of 479.75 g/mol. Its IUPAC name is 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea
PubChem CID3001153
Molecular FormulaC16H16ClFIN3OS
Molecular Weight479.75 g/mol
Exact Mass478.97
IUPAC Name1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl
InChIInChI=1S/C16H16ClFIN3OS/c1-2-23-13-5-4-12(18)11(15(13)17)7-8-20-16(24)22-14-6-3-10(19)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
InChIKeyJJMUSKOQMJXJNA-UHFFFAOYSA-N
XLogP4.41
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.75
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-
CID 3001152
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(2-fluoro-3,6-dimethoxyphenyl)ethyl)-
CID 3001128
1-(5-Bromopyridin-2-yl)-3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]urea
CID 469204
PETT deriv. 8
CID 492699
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(3-ethoxy-2,6-difluorophenyl)ethyl)-
CID 3001150
Thiourea, N-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-N'-(5-chloro-2-pyridinyl)-
CID 3001081
Thiourea, N-(2-(2-ethoxy-6-fluorophenyl)ethyl)-N'-(5-methyl-2-pyridinyl)-
CID 3001123
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl)-
CID 3001129
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(6-chloro-3-ethoxy-2-fluorophenyl)ethyl)-
CID 3001131
Thiourea, N-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-N'-(5-cyano-2-pyridinyl)-
CID 3001154
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(2,5-dimethoxyphenyl)ethyl)-
CID 3001159
1-(5-Chloro-2-pyridyl)-3-[2-(3-ethoxy-2-fluoro-6-methoxy-phenyl)ethyl]urea
CID 469202

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea (CID 3001153) is 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea is CCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl.
What is the InChIKey of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea?
The InChIKey is JJMUSKOQMJXJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFIN3OS/c1-2-23-13-5-4-12(18)11(15(13)17)7-8-20-16(24)22-14-6-3-10(19)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea?
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea has a molecular weight of 479.75 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodo-2-pyridinyl)thiourea is sourced from PubChem (CID 3001153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).