methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate

C8H14N4OS — CID 106915473

IUPACmethyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate
SMILESCNC(=O)CCN(C)/C(=N/C#N)SC
InChIInChI=1S/C8H14N4OS/c1-10-7(13)4-5-12(2)8(14-3)11-6-9/h4-5H2,1-3H3,(H,10,13)/b11-8-
InChIKeyGJYRMGWRNYKQBC-FLIBITNWSA-N
MW214.29 g/mol
LogP0.25
Rot. Bonds3

About methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate

methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate (PubChem CID 106915473) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate
PubChem CID106915473
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Namemethyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate
SMILESCNC(=O)CCN(C)/C(=N/C#N)SC
InChIInChI=1S/C8H14N4OS/c1-10-7(13)4-5-12(2)8(14-3)11-6-9/h4-5H2,1-3H3,(H,10,13)/b11-8-
InChIKeyGJYRMGWRNYKQBC-FLIBITNWSA-N
XLogP0.25
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 106914932
2-hydroxyethyl N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamate
CID 106918325
2-bromo-N,2-dimethyl-N-[3-(methylamino)-3-oxopropyl]propanamide
CID 106915052
3-(dipropylamino)-N-methylpropanamide
CID 90814262
N,2-dimethyl-N-[3-(methylamino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 103822189
2-amino-N,3-dimethyl-N-[3-(methylamino)-3-oxopropyl]pentanamide
CID 103810328
1-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]cyclopropane-1-carboxylic acid
CID 106917097
4-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]pentanamide
CID 106813309
3-[2-aminoethyl(methyl)amino]-N-methylpropanamide
CID 58105370
2-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-4-methylsulfonylbutanamide
CID 103827599
3-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethyl-[3-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethyl-[3-(methylamino)-3-oxopropyl]amino]propyl]amino]-N-methylpropanamide
CID 167153611
N-(2-cyanoethyl)-N-methyl-3-[methyl-[2-(methylamino)-2-oxoethyl]amino]propanamide
CID 43374873

Frequently Asked Questions

What is the IUPAC name of methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate?
The IUPAC name of methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate (CID 106915473) is methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate.
What is the SMILES notation for methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate?
The canonical SMILES for methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate is CNC(=O)CCN(C)/C(=N/C#N)SC.
What is the InChIKey of methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate?
The InChIKey is GJYRMGWRNYKQBC-FLIBITNWSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-10-7(13)4-5-12(2)8(14-3)11-6-9/h4-5H2,1-3H3,(H,10,13)/b11-8-.
What are the key properties of methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate?
methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate has a molecular weight of 214.29 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-cyano-N-methyl-N-[3-(methylamino)-3-oxopropyl]carbamimidothioate is sourced from PubChem (CID 106915473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).