[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea

C14H12FN3S — CID 168534334

IUPAC[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C14H12FN3S/c15-13-8-10(9-17-18-14(16)19)6-7-12(13)11-4-2-1-3-5-11/h1-9H,(H3,16,18,19)
InChIKeyOHKSRVXPPBEWNS-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.66
Rot. Bonds3

About [(3-fluoro-4-phenylphenyl)methylideneamino]thiourea

[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea (PubChem CID 168534334) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is [(3-fluoro-4-phenylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea
PubChem CID168534334
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C14H12FN3S/c15-13-8-10(9-17-18-14(16)19)6-7-12(13)11-4-2-1-3-5-11/h1-9H,(H3,16,18,19)
InChIKeyOHKSRVXPPBEWNS-UHFFFAOYSA-N
XLogP2.66
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
1-N-[(3-fluoro-4-phenylphenyl)methylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 75036859
N-[(E)-(3-fluoro-4-phenylphenyl)methylideneamino]pyridine-2-carboxamide
CID 44507539
2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168536180
N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide
CID 3001792
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
[[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea
CID 168536153
[[3-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 168534984
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307

Frequently Asked Questions

What is the IUPAC name of [(3-fluoro-4-phenylphenyl)methylideneamino]thiourea?
The IUPAC name of [(3-fluoro-4-phenylphenyl)methylideneamino]thiourea (CID 168534334) is [(3-fluoro-4-phenylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-fluoro-4-phenylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-fluoro-4-phenylphenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of [(3-fluoro-4-phenylphenyl)methylideneamino]thiourea?
The InChIKey is OHKSRVXPPBEWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c15-13-8-10(9-17-18-14(16)19)6-7-12(13)11-4-2-1-3-5-11/h1-9H,(H3,16,18,19).
What are the key properties of [(3-fluoro-4-phenylphenyl)methylideneamino]thiourea?
[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea has a molecular weight of 273.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluoro-4-phenylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).