1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

C16H16FN3OS — CID 5349967

IUPAC1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cccc(OCc2ccccc2F)c1
InChIInChI=1S/C16H16FN3OS/c1-18-16(22)20-19-10-12-5-4-7-14(9-12)21-11-13-6-2-3-8-15(13)17/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10+
InChIKeyKCQPDOMZKZHYEG-VXLYETTFSA-N
MW317.39 g/mol
LogP2.83
Rot. Bonds5

About 1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (PubChem CID 5349967) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
PubChem CID5349967
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cccc(OCc2ccccc2F)c1
InChIInChI=1S/C16H16FN3OS/c1-18-16(22)20-19-10-12-5-4-7-14(9-12)21-11-13-6-2-3-8-15(13)17/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10+
InChIKeyKCQPDOMZKZHYEG-VXLYETTFSA-N
XLogP2.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.83
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

[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5332225
3-Methoxybenzaldehyde thiosemicarbazone
CID 5375908
1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 5464915
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
(2E)-2-[2-(2-phenoxyethoxy)benzylidene]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
CID 9555040
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9584576
1-ethyl-3-[(E)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 9682237
3-Methoxy-4-[(4-methylbenzyl)oxy]benzaldehyde thiosemicarbazone
CID 6872597
[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 56931428
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6875388
(2E)-2-{3-[(4-fluorobenzyl)oxy]benzylidene}hydrazinecarboxamide
CID 5349894
(2Z)-2-[2-(benzyloxy)benzylidene]hydrazinecarbothioamide
CID 5394508

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (CID 5349967) is 1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1cccc(OCc2ccccc2F)c1.
What is the InChIKey of 1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is KCQPDOMZKZHYEG-VXLYETTFSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-18-16(22)20-19-10-12-5-4-7-14(9-12)21-11-13-6-2-3-8-15(13)17/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10+.
What are the key properties of 1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea has a molecular weight of 317.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 5349967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).