1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea

C14H12FN3O2S — CID 3372994

IUPAC1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESOc1ccc(C=NNC(=S)Nc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C14H12FN3O2S/c15-10-2-4-11(5-3-10)17-14(21)18-16-8-9-1-6-12(19)7-13(9)20/h1-8,19-20H,(H2,17,18,21)
InChIKeyGAXBQBOPPIAGDM-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.56
Rot. Bonds3

About 1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea

1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea (PubChem CID 3372994) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
PubChem CID3372994
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESOc1ccc(C=NNC(=S)Nc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C14H12FN3O2S/c15-10-2-4-11(5-3-10)17-14(21)18-16-8-9-1-6-12(19)7-13(9)20/h1-8,19-20H,(H2,17,18,21)
InChIKeyGAXBQBOPPIAGDM-UHFFFAOYSA-N
XLogP2.56
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135676221
1-(4-Fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 838380
4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
4-Hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135560361
2-Hydroxybenzaldehyde N-(3-chlorophenyl)thiosemicarbazone
CID 135473135
(3S)-5-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136036613
3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
CID 135508238
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557577
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 135687152
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135716318
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 135763378

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea (CID 3372994) is 1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea is Oc1ccc(C=NNC(=S)Nc2ccc(F)cc2)c(O)c1.
What is the InChIKey of 1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is GAXBQBOPPIAGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-10-2-4-11(5-3-10)17-14(21)18-16-8-9-1-6-12(19)7-13(9)20/h1-8,19-20H,(H2,17,18,21).
What are the key properties of 1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 305.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 3372994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).