1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea

C15H12ClF2N3OS — CID 3003675

IUPAC1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea
SMILESO=C(CCNC(=S)Nc1ccc(Cl)cn1)c1c(F)cccc1F
InChIInChI=1S/C15H12ClF2N3OS/c16-9-4-5-13(20-8-9)21-15(23)19-7-6-12(22)14-10(17)2-1-3-11(14)18/h1-5,8H,6-7H2,(H2,19,20,21,23)
InChIKeyJAWVBARHNLTQNK-UHFFFAOYSA-N
MW355.80 g/mol
LogP3.57
Rot. Bonds5

About 1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea (PubChem CID 3003675) has the molecular formula C15H12ClF2N3OS and a molecular weight of 355.80 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea
PubChem CID3003675
Molecular FormulaC15H12ClF2N3OS
Molecular Weight355.80 g/mol
Exact Mass355.04
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea
SMILESO=C(CCNC(=S)Nc1ccc(Cl)cn1)c1c(F)cccc1F
InChIInChI=1S/C15H12ClF2N3OS/c16-9-4-5-13(20-8-9)21-15(23)19-7-6-12(22)14-10(17)2-1-3-11(14)18/h1-5,8H,6-7H2,(H2,19,20,21,23)
InChIKeyJAWVBARHNLTQNK-UHFFFAOYSA-N
XLogP3.57
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 53.57
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-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea (CID 3003675) is 1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea is O=C(CCNC(=S)Nc1ccc(Cl)cn1)c1c(F)cccc1F.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea?
The InChIKey is JAWVBARHNLTQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3OS/c16-9-4-5-13(20-8-9)21-15(23)19-7-6-12(22)14-10(17)2-1-3-11(14)18/h1-5,8H,6-7H2,(H2,19,20,21,23).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea has a molecular weight of 355.80 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea is sourced from PubChem (CID 3003675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).