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

C16H16Cl2FN3OS — CID 3001081

IUPAC1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1Cl
InChIInChI=1S/C16H16Cl2FN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)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)
InChIKeyNIINQTIUVDCATJ-UHFFFAOYSA-N
MW388.30 g/mol
LogP4.46
Rot. Bonds6

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

1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea (PubChem CID 3001081) has the molecular formula C16H16Cl2FN3OS and a molecular weight of 388.30 g/mol. Its IUPAC name is 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea
PubChem CID3001081
Molecular FormulaC16H16Cl2FN3OS
Molecular Weight388.30 g/mol
Exact Mass387.04
IUPAC Name1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1Cl
InChIInChI=1S/C16H16Cl2FN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)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)
InChIKeyNIINQTIUVDCATJ-UHFFFAOYSA-N
XLogP4.46
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 54.46
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-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea (CID 3001081) is 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea is CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1Cl.
What is the InChIKey of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea?
The InChIKey is NIINQTIUVDCATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)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-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea?
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea has a molecular weight of 388.30 g/mol, XLogP of 4.46, 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-chloro-2-pyridinyl)thiourea is sourced from PubChem (CID 3001081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).