methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate

C14H14N4OS — CID 169362913

IUPACmethyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)CN(C1CC1)C2=O)NC#N
InChIInChI=1S/C14H14N4OS/c1-20-14(16-8-15)17-10-2-5-12-9(6-10)7-18(13(12)19)11-3-4-11/h2,5-6,11H,3-4,7H2,1H3,(H,16,17)
InChIKeyMGMUQKJPWGDMQA-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.23
Rot. Bonds2

About methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate

methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate (PubChem CID 169362913) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate
PubChem CID169362913
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Namemethyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)CN(C1CC1)C2=O)NC#N
InChIInChI=1S/C14H14N4OS/c1-20-14(16-8-15)17-10-2-5-12-9(6-10)7-18(13(12)19)11-3-4-11/h2,5-6,11H,3-4,7H2,1H3,(H,16,17)
InChIKeyMGMUQKJPWGDMQA-UHFFFAOYSA-N
XLogP2.23
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.23
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'}

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Related Compounds

methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate
CID 169363948
methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
CID 169363510
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)carbamimidothioate
CID 169363095
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
CID 169360668
methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate
CID 169364115
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate
CID 169361341
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate
CID 169363898
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'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate (CID 169362913) is methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate is CS/C(=N\c1ccc2c(c1)CN(C1CC1)C2=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate?
The InChIKey is MGMUQKJPWGDMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-20-14(16-8-15)17-10-2-5-12-9(6-10)7-18(13(12)19)11-3-4-11/h2,5-6,11H,3-4,7H2,1H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate?
methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate has a molecular weight of 286.36 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate is sourced from PubChem (CID 169362913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).