methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate

C8H13N3S2 — CID 80584638

IUPACmethyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate
SMILESCS/C(=N\CC1CCCS1)NC#N
InChIInChI=1S/C8H13N3S2/c1-12-8(11-6-9)10-5-7-3-2-4-13-7/h7H,2-5H2,1H3,(H,10,11)
InChIKeyMPUBXZYCNVDCCW-UHFFFAOYSA-N
MW215.35 g/mol
LogP1.67
Rot. Bonds2

About methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate

methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate (PubChem CID 80584638) has the molecular formula C8H13N3S2 and a molecular weight of 215.35 g/mol. Its IUPAC name is methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate
PubChem CID80584638
Molecular FormulaC8H13N3S2
Molecular Weight215.35 g/mol
Exact Mass215.06
IUPAC Namemethyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate
SMILESCS/C(=N\CC1CCCS1)NC#N
InChIInChI=1S/C8H13N3S2/c1-12-8(11-6-9)10-5-7-3-2-4-13-7/h7H,2-5H2,1H3,(H,10,11)
InChIKeyMPUBXZYCNVDCCW-UHFFFAOYSA-N
XLogP1.67
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 51.67
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'-(thiolan-2-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate (CID 80584638) is methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate is CS/C(=N\CC1CCCS1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate?
The InChIKey is MPUBXZYCNVDCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S2/c1-12-8(11-6-9)10-5-7-3-2-4-13-7/h7H,2-5H2,1H3,(H,10,11).
What are the key properties of methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate?
methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate has a molecular weight of 215.35 g/mol, XLogP of 1.67, 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'-(thiolan-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 80584638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).