methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate

C6H10FN3S — CID 130504303

IUPACmethyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate
SMILESCS/C(=N\CCCF)NC#N
InChIInChI=1S/C6H10FN3S/c1-11-6(10-5-8)9-4-2-3-7/h2-4H2,1H3,(H,9,10)
InChIKeyBBMYGTRWAIIYOP-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.14
Rot. Bonds3

About methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate

methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate (PubChem CID 130504303) has the molecular formula C6H10FN3S and a molecular weight of 175.23 g/mol. Its IUPAC name is methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate
PubChem CID130504303
Molecular FormulaC6H10FN3S
Molecular Weight175.23 g/mol
Exact Mass175.06
IUPAC Namemethyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate
SMILESCS/C(=N\CCCF)NC#N
InChIInChI=1S/C6H10FN3S/c1-11-6(10-5-8)9-4-2-3-7/h2-4H2,1H3,(H,9,10)
InChIKeyBBMYGTRWAIIYOP-UHFFFAOYSA-N
XLogP1.14
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-(3-fluoropropyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate (CID 130504303) is methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate is CS/C(=N\CCCF)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate?
The InChIKey is BBMYGTRWAIIYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN3S/c1-11-6(10-5-8)9-4-2-3-7/h2-4H2,1H3,(H,9,10).
What are the key properties of methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate?
methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate has a molecular weight of 175.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate is sourced from PubChem (CID 130504303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).