1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

C16H15F2N3OS — CID 9176381

IUPAC1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2c(F)cccc2F)cc1
InChIInChI=1S/C16H15F2N3OS/c1-22-12-7-5-11(6-8-12)9-19-16(23)21-20-10-13-14(17)3-2-4-15(13)18/h2-8,10H,9H2,1H3,(H2,19,21,23)/b20-10-
InChIKeyPIUJZOFYYYWFKA-JMIUGGIZSA-N
MW335.38 g/mol
LogP2.97
Rot. Bonds5

About 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9176381) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9176381
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2c(F)cccc2F)cc1
InChIInChI=1S/C16H15F2N3OS/c1-22-12-7-5-11(6-8-12)9-19-16(23)21-20-10-13-14(17)3-2-4-15(13)18/h2-8,10H,9H2,1H3,(H2,19,21,23)/b20-10-
InChIKeyPIUJZOFYYYWFKA-JMIUGGIZSA-N
XLogP2.97
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.97
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-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176236
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea
CID 9176344
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
CID 919906
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784743
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176241
N-[(E)-(2,6-difluorophenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 6899366
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 9176276
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9176284
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-ethoxyphenyl)methyl]thiourea
CID 5447347

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9176381) is 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N/N=C\c2c(F)cccc2F)cc1.
What is the InChIKey of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is PIUJZOFYYYWFKA-JMIUGGIZSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c1-22-12-7-5-11(6-8-12)9-19-16(23)21-20-10-13-14(17)3-2-4-15(13)18/h2-8,10H,9H2,1H3,(H2,19,21,23)/b20-10-.
What are the key properties of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 335.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9176381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).