1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea

C15H13F2N3OS — CID 6902281

IUPAC1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H13F2N3OS/c1-21-12-5-3-11(4-6-12)19-15(22)20-18-9-10-2-7-13(16)14(17)8-10/h2-9H,1H3,(H2,19,20,22)/b18-9+
InChIKeyHMOCRVWDLZAAHF-GIJQJNRQSA-N
MW321.35 g/mol
LogP3.29
Rot. Bonds4

About 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 6902281) has the molecular formula C15H13F2N3OS and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID6902281
Molecular FormulaC15H13F2N3OS
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H13F2N3OS/c1-21-12-5-3-11(4-6-12)19-15(22)20-18-9-10-2-7-13(16)14(17)8-10/h2-9H,1H3,(H2,19,20,22)/b18-9+
InChIKeyHMOCRVWDLZAAHF-GIJQJNRQSA-N
XLogP3.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea (CID 6902281) is 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is HMOCRVWDLZAAHF-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H13F2N3OS/c1-21-12-5-3-11(4-6-12)19-15(22)20-18-9-10-2-7-13(16)14(17)8-10/h2-9H,1H3,(H2,19,20,22)/b18-9+.
What are the key properties of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 321.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 6902281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).