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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Related Compounds

4-Methoxybenzaldehyde N-phenylthiosemicarbazone
CID 9554711
4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 831581
(2E)-2-{3-[(2,4-difluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6880341
Hydrazinecarbothioamide, 2-((4-(diethylamino)phenyl)methylene)-N-((4-methoxyphenyl)methyl)-
CID 6889204
N-(4-(Phenylmethoxy)phenyl)hydrazinecarbothioamide
CID 2747162
N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(4-methoxyphenyl)thiourea
CID 2210452
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methoxyphenyl)methylene]-1-hydrazinecarbothioamide
CID 9566429
(2E)-2-{3-[(4-fluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6879222
1-(4-Fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 838380
1-(4-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 9714971
1-Benzyl-3-(4-methoxyphenyl)thiourea
CID 686506
1-(4-Methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 1930028

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).