methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate

C11H12N4S — CID 169363510

IUPACmethyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)CCN2)NC#N
InChIInChI=1S/C11H12N4S/c1-16-11(14-7-12)15-9-2-3-10-8(6-9)4-5-13-10/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChIKeyQPOLSXJRALHAOO-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.08
Rot. Bonds1

About methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate

methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate (PubChem CID 169363510) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
PubChem CID169363510
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Namemethyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)CCN2)NC#N
InChIInChI=1S/C11H12N4S/c1-16-11(14-7-12)15-9-2-3-10-8(6-9)4-5-13-10/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChIKeyQPOLSXJRALHAOO-UHFFFAOYSA-N
XLogP2.08
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
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'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
CID 169362951
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate
CID 169363948
methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate
CID 169362913
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
CID 169360668
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate
CID 169364319

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate (CID 169363510) is methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate is CS/C(=N\c1ccc2c(c1)CCN2)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate?
The InChIKey is QPOLSXJRALHAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-16-11(14-7-12)15-9-2-3-10-8(6-9)4-5-13-10/h2-3,6,13H,4-5H2,1H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate?
methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate has a molecular weight of 232.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate is sourced from PubChem (CID 169363510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).