1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea

C14H13FN4OS — CID 155814194

IUPAC1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2ccnc(F)c2)cc1
InChIInChI=1S/C14H13FN4OS/c1-20-12-4-2-11(3-5-12)18-14(21)19-17-9-10-6-7-16-13(15)8-10/h2-9H,1H3,(H2,18,19,21)/b17-9+
InChIKeyVKJGLFYPLCCSPZ-RQZCQDPDSA-N
MW304.35 g/mol
LogP2.55
Rot. Bonds4

About 1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 155814194) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID155814194
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2ccnc(F)c2)cc1
InChIInChI=1S/C14H13FN4OS/c1-20-12-4-2-11(3-5-12)18-14(21)19-17-9-10-6-7-16-13(15)8-10/h2-9H,1H3,(H2,18,19,21)/b17-9+
InChIKeyVKJGLFYPLCCSPZ-RQZCQDPDSA-N
XLogP2.55
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934021
1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 7934080
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 138376439
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 3403328
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6014572

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea (CID 155814194) is 1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C/c2ccnc(F)c2)cc1.
What is the InChIKey of 1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is VKJGLFYPLCCSPZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H13FN4OS/c1-20-12-4-2-11(3-5-12)18-14(21)19-17-9-10-6-7-16-13(15)8-10/h2-9H,1H3,(H2,18,19,21)/b17-9+.
What are the key properties of 1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 304.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 155814194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).