1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea

C13H11F2N3OS — CID 2421690

IUPAC1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea
SMILESFC(F)Oc1ccccc1NC(=S)Nc1cccnc1
InChIInChI=1S/C13H11F2N3OS/c14-12(15)19-11-6-2-1-5-10(11)18-13(20)17-9-4-3-7-16-8-9/h1-8,12H,(H2,17,18,20)
InChIKeyOCISCTCUGCBINO-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.49
Rot. Bonds4

About 1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea

1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea (PubChem CID 2421690) has the molecular formula C13H11F2N3OS and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea
PubChem CID2421690
Molecular FormulaC13H11F2N3OS
Molecular Weight295.31 g/mol
Exact Mass295.06
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea
SMILESFC(F)Oc1ccccc1NC(=S)Nc1cccnc1
InChIInChI=1S/C13H11F2N3OS/c14-12(15)19-11-6-2-1-5-10(11)18-13(20)17-9-4-3-7-16-8-9/h1-8,12H,(H2,17,18,20)
InChIKeyOCISCTCUGCBINO-UHFFFAOYSA-N
XLogP3.49
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Methoxyphenyl)-N'-(2-pyridinyl)thiourea
CID 686300
3-Amino-2-(4-fluorophenoxy)pyridine
CID 2735921
2-(2,4-Difluorophenoxy)-3-pyridinamine
CID 2735906
1-(2-Methoxyphenyl)-3-pyridin-4-ylurea
CID 677339
1-(4-Phenoxyphenyl)-3-pyridin-3-ylthiourea
CID 1870641
1-(4-Ethoxyphenyl)-3-pyridin-3-ylthiourea
CID 2372273
N-isopropyl-N'-(2-methoxyphenyl)-N-(1-pyridin-2-ylethyl)thiourea
CID 4103199
1-(2-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699991
1-(4-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699995
1-(2-Methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 5494335
1-(2,5-Dimethoxyphenyl)-3-pyridin-3-ylurea
CID 16354657
3-Amino-2-(2-fluorophenoxy)pyridine
CID 2735920

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea (CID 2421690) is 1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea is FC(F)Oc1ccccc1NC(=S)Nc1cccnc1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea?
The InChIKey is OCISCTCUGCBINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3OS/c14-12(15)19-11-6-2-1-5-10(11)18-13(20)17-9-4-3-7-16-8-9/h1-8,12H,(H2,17,18,20).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea?
1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea has a molecular weight of 295.31 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 2421690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).