1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea

C18H20FN3O2S — CID 7612979

IUPAC1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea
SMILESCC/C(=N/NC(=S)Nc1ccc(OC)c(OC)c1)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O2S/c1-4-15(12-5-7-13(19)8-6-12)21-22-18(25)20-14-9-10-16(23-2)17(11-14)24-3/h5-11H,4H2,1-3H3,(H2,20,22,25)/b21-15-
InChIKeyYWEUIGQAVIZFSE-QNGOZBTKSA-N
MW361.44 g/mol
LogP3.94
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea (PubChem CID 7612979) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea
PubChem CID7612979
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea
SMILESCC/C(=N/NC(=S)Nc1ccc(OC)c(OC)c1)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O2S/c1-4-15(12-5-7-13(19)8-6-12)21-22-18(25)20-14-9-10-16(23-2)17(11-14)24-3/h5-11H,4H2,1-3H3,(H2,20,22,25)/b21-15-
InChIKeyYWEUIGQAVIZFSE-QNGOZBTKSA-N
XLogP3.94
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.94
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-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea (CID 7612979) is 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea is CC/C(=N/NC(=S)Nc1ccc(OC)c(OC)c1)c1ccc(F)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea?
The InChIKey is YWEUIGQAVIZFSE-QNGOZBTKSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-4-15(12-5-7-13(19)8-6-12)21-22-18(25)20-14-9-10-16(23-2)17(11-14)24-3/h5-11H,4H2,1-3H3,(H2,20,22,25)/b21-15-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea has a molecular weight of 361.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(4-fluorophenyl)propylideneamino]thiourea is sourced from PubChem (CID 7612979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).