1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea

C17H17F2N3O2S — CID 7956229

IUPAC1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C(/C)c2c(F)cccc2F)cc1OC
InChIInChI=1S/C17H17F2N3O2S/c1-10(16-12(18)5-4-6-13(16)19)21-22-17(25)20-11-7-8-14(23-2)15(9-11)24-3/h4-9H,1-3H3,(H2,20,22,25)/b21-10-
InChIKeyDNZIANIUCMGCML-FBHDLOMBSA-N
MW365.41 g/mol
LogP3.69
Rot. Bonds5

About 1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea

1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 7956229) has the molecular formula C17H17F2N3O2S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID7956229
Molecular FormulaC17H17F2N3O2S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C(/C)c2c(F)cccc2F)cc1OC
InChIInChI=1S/C17H17F2N3O2S/c1-10(16-12(18)5-4-6-13(16)19)21-22-17(25)20-11-7-8-14(23-2)15(9-11)24-3/h4-9H,1-3H3,(H2,20,22,25)/b21-10-
InChIKeyDNZIANIUCMGCML-FBHDLOMBSA-N
XLogP3.69
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea (CID 7956229) is 1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C(/C)c2c(F)cccc2F)cc1OC.
What is the InChIKey of 1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is DNZIANIUCMGCML-FBHDLOMBSA-N. The full InChI is InChI=1S/C17H17F2N3O2S/c1-10(16-12(18)5-4-6-13(16)19)21-22-17(25)20-11-7-8-14(23-2)15(9-11)24-3/h4-9H,1-3H3,(H2,20,22,25)/b21-10-.
What are the key properties of 1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 365.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 7956229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).