1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea

C18H19F2N3O2S — CID 6250499

IUPAC1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCC/C(=N\NC(=S)Nc1ccc(OC)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H19F2N3O2S/c1-3-16(12-4-8-15(9-5-12)25-17(19)20)22-23-18(26)21-13-6-10-14(24-2)11-7-13/h4-11,17H,3H2,1-2H3,(H2,21,23,26)/b22-16+
InChIKeyLGCUUPGVHRSMCC-CJLVFECKSA-N
MW379.43 g/mol
LogP4.40
Rot. Bonds7

About 1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 6250499) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID6250499
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCC/C(=N\NC(=S)Nc1ccc(OC)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H19F2N3O2S/c1-3-16(12-4-8-15(9-5-12)25-17(19)20)22-23-18(26)21-13-6-10-14(24-2)11-7-13/h4-11,17H,3H2,1-2H3,(H2,21,23,26)/b22-16+
InChIKeyLGCUUPGVHRSMCC-CJLVFECKSA-N
XLogP4.40
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.40
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-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea (CID 6250499) is 1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea is CC/C(=N\NC(=S)Nc1ccc(OC)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is LGCUUPGVHRSMCC-CJLVFECKSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-3-16(12-4-8-15(9-5-12)25-17(19)20)22-23-18(26)21-13-6-10-14(24-2)11-7-13/h4-11,17H,3H2,1-2H3,(H2,21,23,26)/b22-16+.
What are the key properties of 1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 379.43 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 6250499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).