methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate

C12H11N5OS — CID 169360715

IUPACmethyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1-c1nc(C)no1)NC#N
InChIInChI=1S/C12H11N5OS/c1-8-15-11(18-17-8)9-5-3-4-6-10(9)16-12(19-2)14-7-13/h3-6H,1-2H3,(H,14,16)
InChIKeyXLBSRLXQNIAYSR-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.47
Rot. Bonds2

About methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate (PubChem CID 169360715) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate
PubChem CID169360715
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Namemethyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1-c1nc(C)no1)NC#N
InChIInChI=1S/C12H11N5OS/c1-8-15-11(18-17-8)9-5-3-4-6-10(9)16-12(19-2)14-7-13/h3-6H,1-2H3,(H,14,16)
InChIKeyXLBSRLXQNIAYSR-UHFFFAOYSA-N
XLogP2.47
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]guanidine
CID 168601956
methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
CID 169363360
methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
CID 169361568
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606681
2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol;zinc
CID 135979761
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate
CID 169363013
5-(2-chlorophenyl)-3-methyl-1,2,4-oxadiazole
CID 30469663
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate (CID 169360715) is methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate is CS/C(=N\c1ccccc1-c1nc(C)no1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate?
The InChIKey is XLBSRLXQNIAYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-8-15-11(18-17-8)9-5-3-4-6-10(9)16-12(19-2)14-7-13/h3-6H,1-2H3,(H,14,16).
What are the key properties of methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate has a molecular weight of 273.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169360715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).