1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea

C13H10ClF2N3OS — CID 2467783

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea
SMILESFC(F)Oc1ccc(NC(=S)Nc2cccnc2)cc1Cl
InChIInChI=1S/C13H10ClF2N3OS/c14-10-6-8(3-4-11(10)20-12(15)16)18-13(21)19-9-2-1-5-17-7-9/h1-7,12H,(H2,18,19,21)
InChIKeyHNBIMJWQNPABQA-UHFFFAOYSA-N
MW329.76 g/mol
LogP4.15
Rot. Bonds4

About 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea (PubChem CID 2467783) has the molecular formula C13H10ClF2N3OS and a molecular weight of 329.76 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea
PubChem CID2467783
Molecular FormulaC13H10ClF2N3OS
Molecular Weight329.76 g/mol
Exact Mass329.02
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea
SMILESFC(F)Oc1ccc(NC(=S)Nc2cccnc2)cc1Cl
InChIInChI=1S/C13H10ClF2N3OS/c14-10-6-8(3-4-11(10)20-12(15)16)18-13(21)19-9-2-1-5-17-7-9/h1-7,12H,(H2,18,19,21)
InChIKeyHNBIMJWQNPABQA-UHFFFAOYSA-N
XLogP4.15
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.15
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-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea (CID 2467783) is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea is FC(F)Oc1ccc(NC(=S)Nc2cccnc2)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea?
The InChIKey is HNBIMJWQNPABQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3OS/c14-10-6-8(3-4-11(10)20-12(15)16)18-13(21)19-9-2-1-5-17-7-9/h1-7,12H,(H2,18,19,21).
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea?
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea has a molecular weight of 329.76 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 2467783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).