methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate

C13H15N3OS — CID 169361180

IUPACmethyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
SMILESC=C(C)COc1cccc(/N=C(/NC#N)SC)c1
InChIInChI=1S/C13H15N3OS/c1-10(2)8-17-12-6-4-5-11(7-12)16-13(18-3)15-9-14/h4-7H,1,8H2,2-3H3,(H,15,16)
InChIKeyCVXPVERMCGZRDA-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.06
Rot. Bonds4

About methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate (PubChem CID 169361180) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
PubChem CID169361180
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Namemethyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
SMILESC=C(C)COc1cccc(/N=C(/NC#N)SC)c1
InChIInChI=1S/C13H15N3OS/c1-10(2)8-17-12-6-4-5-11(7-12)16-13(18-3)15-9-14/h4-7H,1,8H2,2-3H3,(H,15,16)
InChIKeyCVXPVERMCGZRDA-UHFFFAOYSA-N
XLogP3.06
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate
CID 169363837
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
CID 169364117
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169360746
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401
methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
CID 169361167
3-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169361927
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate (CID 169361180) is methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate is C=C(C)COc1cccc(/N=C(/NC#N)SC)c1.
What is the InChIKey of methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate?
The InChIKey is CVXPVERMCGZRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-10(2)8-17-12-6-4-5-11(7-12)16-13(18-3)15-9-14/h4-7H,1,8H2,2-3H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate has a molecular weight of 261.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169361180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).