1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea

C12H10ClF2N5OS — CID 6408955

IUPAC1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)NNc2ccc(Cl)nn2)cc1
InChIInChI=1S/C12H10ClF2N5OS/c13-9-5-6-10(18-17-9)19-20-12(22)16-7-1-3-8(4-2-7)21-11(14)15/h1-6,11H,(H,18,19)(H2,16,20,22)
InChIKeyHQWWLYBPVBSTAT-UHFFFAOYSA-N
MW345.76 g/mol
LogP3.04
Rot. Bonds5

About 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea

1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea (PubChem CID 6408955) has the molecular formula C12H10ClF2N5OS and a molecular weight of 345.76 g/mol. Its IUPAC name is 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea
PubChem CID6408955
Molecular FormulaC12H10ClF2N5OS
Molecular Weight345.76 g/mol
Exact Mass345.03
IUPAC Name1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)NNc2ccc(Cl)nn2)cc1
InChIInChI=1S/C12H10ClF2N5OS/c13-9-5-6-10(18-17-9)19-20-12(22)16-7-1-3-8(4-2-7)21-11(14)15/h1-6,11H,(H,18,19)(H2,16,20,22)
InChIKeyHQWWLYBPVBSTAT-UHFFFAOYSA-N
XLogP3.04
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea (CID 6408955) is 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea is FC(F)Oc1ccc(NC(=S)NNc2ccc(Cl)nn2)cc1.
What is the InChIKey of 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea?
The InChIKey is HQWWLYBPVBSTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2N5OS/c13-9-5-6-10(18-17-9)19-20-12(22)16-7-1-3-8(4-2-7)21-11(14)15/h1-6,11H,(H,18,19)(H2,16,20,22).
What are the key properties of 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea?
1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea has a molecular weight of 345.76 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 6408955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).