methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate

C15H20N4O2S — CID 169362849

IUPACmethyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
SMILESCOc1cc(/N=C(/NC#N)SC)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C15H20N4O2S/c1-15(2,3)13(20)19-11-7-6-10(8-12(11)21-4)18-14(22-5)17-9-16/h6-8H,1-5H3,(H,17,18)(H,19,20)
InChIKeyJBIIVYZBILBJGJ-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.10
Rot. Bonds3

About methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate

methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate (PubChem CID 169362849) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
PubChem CID169362849
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Namemethyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
SMILESCOc1cc(/N=C(/NC#N)SC)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C15H20N4O2S/c1-15(2,3)13(20)19-11-7-6-10(8-12(11)21-4)18-14(22-5)17-9-16/h6-8H,1-5H3,(H,17,18)(H,19,20)
InChIKeyJBIIVYZBILBJGJ-UHFFFAOYSA-N
XLogP3.10
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
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'}

Analyze methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate
CID 169361073
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate
CID 169364103
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
CID 169362951
methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363676

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate (CID 169362849) is methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate is COc1cc(/N=C(/NC#N)SC)ccc1NC(=O)C(C)(C)C.
What is the InChIKey of methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate?
The InChIKey is JBIIVYZBILBJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-15(2,3)13(20)19-11-7-6-10(8-12(11)21-4)18-14(22-5)17-9-16/h6-8H,1-5H3,(H,17,18)(H,19,20).
What are the key properties of methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate has a molecular weight of 320.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate is sourced from PubChem (CID 169362849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).