methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate

C13H17N3O2S — CID 169362991

IUPACmethyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate
SMILESCOCC(C)Oc1ccccc1/N=C(/NC#N)SC
InChIInChI=1S/C13H17N3O2S/c1-10(8-17-2)18-12-7-5-4-6-11(12)16-13(19-3)15-9-14/h4-7,10H,8H2,1-3H3,(H,15,16)
InChIKeyHWYOJYRORSIAPH-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.52
Rot. Bonds5

About methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate (PubChem CID 169362991) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate
PubChem CID169362991
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate
SMILESCOCC(C)Oc1ccccc1/N=C(/NC#N)SC
InChIInChI=1S/C13H17N3O2S/c1-10(8-17-2)18-12-7-5-4-6-11(12)16-13(19-3)15-9-14/h4-7,10H,8H2,1-3H3,(H,15,16)
InChIKeyHWYOJYRORSIAPH-UHFFFAOYSA-N
XLogP2.52
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-methoxypropan-2-yloxy)phenyl]guanidine
CID 168604205
methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate
CID 169361274
methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate
CID 169364150
methyl N-cyano-N'-[2-fluoro-6-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169362760
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate
CID 169362757
methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
CID 169360720
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363784
methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169361269
methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169360804
methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
CID 169363665
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate (CID 169362991) is methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate is COCC(C)Oc1ccccc1/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate?
The InChIKey is HWYOJYRORSIAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10(8-17-2)18-12-7-5-4-6-11(12)16-13(19-3)15-9-14/h4-7,10H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate has a molecular weight of 279.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169362991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).