methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate

C14H11N5O3S — CID 169363837

IUPACmethyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(Oc2ncccc2[N+](=O)[O-])c1)NC#N
InChIInChI=1S/C14H11N5O3S/c1-23-14(17-9-15)18-10-4-2-5-11(8-10)22-13-12(19(20)21)6-3-7-16-13/h2-8H,1H3,(H,17,18)
InChIKeyJAEQHIFZDVAHQW-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.20
Rot. Bonds4

About methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate

methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate (PubChem CID 169363837) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate
PubChem CID169363837
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Namemethyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(Oc2ncccc2[N+](=O)[O-])c1)NC#N
InChIInChI=1S/C14H11N5O3S/c1-23-14(17-9-15)18-10-4-2-5-11(8-10)22-13-12(19(20)21)6-3-7-16-13/h2-8H,1H3,(H,17,18)
InChIKeyJAEQHIFZDVAHQW-UHFFFAOYSA-N
XLogP3.20
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
CID 169361180
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
(1Z)-2-amino-2-imino-N-[3-[(3-nitro-2-pyridinyl)oxy]anilino]ethanimidoyl cyanide
CID 172979376
methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
CID 169363340
2-(3,5-dimethylphenoxy)-3-nitropyridine
CID 12675961
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
CID 169362331
methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate
CID 169363732
1-chloro-3-[3-[(3-nitro-2-pyridinyl)oxy]anilino]propan-2-ol
CID 168639978
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate (CID 169363837) is methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate is CS/C(=N\c1cccc(Oc2ncccc2[N+](=O)[O-])c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate?
The InChIKey is JAEQHIFZDVAHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c1-23-14(17-9-15)18-10-4-2-5-11(8-10)22-13-12(19(20)21)6-3-7-16-13/h2-8H,1H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate has a molecular weight of 329.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate is sourced from PubChem (CID 169363837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).