1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea

C15H13F2N3OS — CID 3942663

IUPAC1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NN=Cc1c(F)cccc1F
InChIInChI=1S/C15H13F2N3OS/c1-21-14-8-3-2-7-13(14)19-15(22)20-18-9-10-11(16)5-4-6-12(10)17/h2-9H,1H3,(H2,19,20,22)
InChIKeyYSFIKDSIOQNIBT-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.29
Rot. Bonds4

About 1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea

1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea (PubChem CID 3942663) has the molecular formula C15H13F2N3OS and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
PubChem CID3942663
Molecular FormulaC15H13F2N3OS
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NN=Cc1c(F)cccc1F
InChIInChI=1S/C15H13F2N3OS/c1-21-14-8-3-2-7-13(14)19-15(22)20-18-9-10-11(16)5-4-6-12(10)17/h2-9H,1H3,(H2,19,20,22)
InChIKeyYSFIKDSIOQNIBT-UHFFFAOYSA-N
XLogP3.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 46372103
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934361
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3430599
1-(2-fluorophenyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 7933641
1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135713209
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3927035

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea (CID 3942663) is 1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NN=Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is YSFIKDSIOQNIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3OS/c1-21-14-8-3-2-7-13(14)19-15(22)20-18-9-10-11(16)5-4-6-12(10)17/h2-9H,1H3,(H2,19,20,22).
What are the key properties of 1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 321.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 3942663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).