[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea

C11H11N5OS — CID 168536260

IUPAC[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea
SMILESCc1noc(-c2ccccc2C=NNC(N)=S)n1
InChIInChI=1S/C11H11N5OS/c1-7-14-10(17-16-7)9-5-3-2-4-8(9)6-13-15-11(12)18/h2-6H,1H3,(H3,12,15,18)
InChIKeyIJPYYJAUFJBKKD-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.21
Rot. Bonds3

About [[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea

[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea (PubChem CID 168536260) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is [[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea
PubChem CID168536260
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea
SMILESCc1noc(-c2ccccc2C=NNC(N)=S)n1
InChIInChI=1S/C11H11N5OS/c1-7-14-10(17-16-7)9-5-3-2-4-8(9)6-13-15-11(12)18/h2-6H,1H3,(H3,12,15,18)
InChIKeyIJPYYJAUFJBKKD-UHFFFAOYSA-N
XLogP1.21
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.21
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

benzyl N'-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]carbamimidothioate
CID 168613566
[[2-(3-methoxyphenyl)phenyl]methylideneamino]thiourea
CID 168534774
[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593
(anthracen-9-ylmethylideneamino)thiourea
CID 668113
[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea
CID 168535888
1-(diaminomethylidene)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]guanidine
CID 168601956
[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea
CID 168534180
[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 5042042
(acridin-9-ylmethylideneamino)thiourea
CID 71356820
[(E)-acridin-9-ylmethylideneamino]thiourea
CID 127261622
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
[(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea
CID 168536010

Frequently Asked Questions

What is the IUPAC name of [[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea (CID 168536260) is [[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea is Cc1noc(-c2ccccc2C=NNC(N)=S)n1.
What is the InChIKey of [[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea?
The InChIKey is IJPYYJAUFJBKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-7-14-10(17-16-7)9-5-3-2-4-8(9)6-13-15-11(12)18/h2-6H,1H3,(H3,12,15,18).
What are the key properties of [[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea?
[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea has a molecular weight of 261.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168536260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).