[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea

C10H9N5OS — CID 168535172

IUPAC[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc(-c2ncon2)c1
InChIInChI=1S/C10H9N5OS/c11-10(17)14-13-5-7-2-1-3-8(4-7)9-12-6-16-15-9/h1-6H,(H3,11,14,17)
InChIKeyAGSCKAHBWYJMQI-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.90
Rot. Bonds3

About [[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea

[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea (PubChem CID 168535172) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is [[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea
PubChem CID168535172
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc(-c2ncon2)c1
InChIInChI=1S/C10H9N5OS/c11-10(17)14-13-5-7-2-1-3-8(4-7)9-12-6-16-15-9/h1-6H,(H3,11,14,17)
InChIKeyAGSCKAHBWYJMQI-UHFFFAOYSA-N
XLogP0.90
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]aniline
CID 169382687
[[3-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 168534984
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
CID 168612231
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168536180
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea
CID 168534334
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153

Frequently Asked Questions

What is the IUPAC name of [[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea (CID 168535172) is [[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cccc(-c2ncon2)c1.
What is the InChIKey of [[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea?
The InChIKey is AGSCKAHBWYJMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c11-10(17)14-13-5-7-2-1-3-8(4-7)9-12-6-16-15-9/h1-6H,(H3,11,14,17).
What are the key properties of [[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea?
[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea has a molecular weight of 247.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).