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

C9H15N3S2 — CID 80600697

IUPACmethyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate
SMILESCS/C(=N\CC1CCCCS1)NC#N
InChIInChI=1S/C9H15N3S2/c1-13-9(12-7-10)11-6-8-4-2-3-5-14-8/h8H,2-6H2,1H3,(H,11,12)
InChIKeyBYHVAVBEMPNOIG-UHFFFAOYSA-N
MW229.37 g/mol
LogP2.06
Rot. Bonds2

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

methyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate (PubChem CID 80600697) has the molecular formula C9H15N3S2 and a molecular weight of 229.37 g/mol. Its IUPAC name is methyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate
PubChem CID80600697
Molecular FormulaC9H15N3S2
Molecular Weight229.37 g/mol
Exact Mass229.07
IUPAC Namemethyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate
SMILESCS/C(=N\CC1CCCCS1)NC#N
InChIInChI=1S/C9H15N3S2/c1-13-9(12-7-10)11-6-8-4-2-3-5-14-8/h8H,2-6H2,1H3,(H,11,12)
InChIKeyBYHVAVBEMPNOIG-UHFFFAOYSA-N
XLogP2.06
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 52.06
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'-(thian-2-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate (CID 80600697) is methyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate is CS/C(=N\CC1CCCCS1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate?
The InChIKey is BYHVAVBEMPNOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S2/c1-13-9(12-7-10)11-6-8-4-2-3-5-14-8/h8H,2-6H2,1H3,(H,11,12).
What are the key properties of methyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate?
methyl N-cyano-N'-(thian-2-ylmethyl)carbamimidothioate has a molecular weight of 229.37 g/mol, XLogP of 2.06, 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'-(thian-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 80600697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).