methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate

C7H14N4S — CID 10867066

IUPACmethyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate
SMILESCS/C(=N\CCN(C)C)NC#N
InChIInChI=1S/C7H14N4S/c1-11(2)5-4-9-7(12-3)10-6-8/h4-5H2,1-3H3,(H,9,10)
InChIKeyWFPNLZQLMARPSZ-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.34
Rot. Bonds3

About methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate

methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate (PubChem CID 10867066) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate
PubChem CID10867066
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Namemethyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate
SMILESCS/C(=N\CCN(C)C)NC#N
InChIInChI=1S/C7H14N4S/c1-11(2)5-4-9-7(12-3)10-6-8/h4-5H2,1-3H3,(H,9,10)
InChIKeyWFPNLZQLMARPSZ-UHFFFAOYSA-N
XLogP0.34
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate (CID 10867066) is methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate is CS/C(=N\CCN(C)C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate?
The InChIKey is WFPNLZQLMARPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-11(2)5-4-9-7(12-3)10-6-8/h4-5H2,1-3H3,(H,9,10).
What are the key properties of methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate?
methyl N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidothioate has a molecular weight of 186.28 g/mol, XLogP of 0.34, 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'-[2-(dimethylamino)ethyl]carbamimidothioate is sourced from PubChem (CID 10867066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).