1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea

C16H15F2N3O2S — CID 6288766

IUPAC1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C16H15F2N3O2S/c1-22-14-6-5-12(8-15(14)23-2)20-16(24)21-19-9-10-3-4-11(17)7-13(10)18/h3-9H,1-2H3,(H2,20,21,24)/b19-9-
InChIKeyUIYMNYDHKIFTFH-OCKHKDLRSA-N
MW351.38 g/mol
LogP3.30
Rot. Bonds5

About 1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea

1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 6288766) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID6288766
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C16H15F2N3O2S/c1-22-14-6-5-12(8-15(14)23-2)20-16(24)21-19-9-10-3-4-11(17)7-13(10)18/h3-9H,1-2H3,(H2,20,21,24)/b19-9-
InChIKeyUIYMNYDHKIFTFH-OCKHKDLRSA-N
XLogP3.30
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 3676997
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123526683
1-(3,4-dimethoxyphenyl)-3-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 9216278
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 19687302

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea (CID 6288766) is 1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C\c2ccc(F)cc2F)cc1OC.
What is the InChIKey of 1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is UIYMNYDHKIFTFH-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c1-22-14-6-5-12(8-15(14)23-2)20-16(24)21-19-9-10-3-4-11(17)7-13(10)18/h3-9H,1-2H3,(H2,20,21,24)/b19-9-.
What are the key properties of 1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 351.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 6288766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).