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

C17H16ClFN4OS — CID 3001154

IUPAC1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2ccc(C#N)cn2)c1Cl
InChIInChI=1S/C17H16ClFN4OS/c1-2-24-14-5-4-13(19)12(16(14)18)7-8-21-17(25)23-15-6-3-11(9-20)10-22-15/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
InChIKeyDUNMXVXAKKVRJV-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.67
Rot. Bonds6

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

1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea (PubChem CID 3001154) has the molecular formula C17H16ClFN4OS and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea
PubChem CID3001154
Molecular FormulaC17H16ClFN4OS
Molecular Weight378.86 g/mol
Exact Mass378.07
IUPAC Name1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2ccc(C#N)cn2)c1Cl
InChIInChI=1S/C17H16ClFN4OS/c1-2-24-14-5-4-13(19)12(16(14)18)7-8-21-17(25)23-15-6-3-11(9-20)10-22-15/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
InChIKeyDUNMXVXAKKVRJV-UHFFFAOYSA-N
XLogP3.67
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.67
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-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea (CID 3001154) is 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea is CCOc1ccc(F)c(CCNC(=S)Nc2ccc(C#N)cn2)c1Cl.
What is the InChIKey of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea?
The InChIKey is DUNMXVXAKKVRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4OS/c1-2-24-14-5-4-13(19)12(16(14)18)7-8-21-17(25)23-15-6-3-11(9-20)10-22-15/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea?
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea has a molecular weight of 378.86 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyano-2-pyridinyl)thiourea is sourced from PubChem (CID 3001154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).