methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate

C8H13N3O2S2 — CID 81039417

IUPACmethyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate
SMILESCS/C(=N\CC1CCCS1(=O)=O)NC#N
InChIInChI=1S/C8H13N3O2S2/c1-14-8(11-6-9)10-5-7-3-2-4-15(7,12)13/h7H,2-5H2,1H3,(H,10,11)
InChIKeyLKBMDXVNMIVPFG-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.35
Rot. Bonds2

About methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate

methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate (PubChem CID 81039417) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate
PubChem CID81039417
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Namemethyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate
SMILESCS/C(=N\CC1CCCS1(=O)=O)NC#N
InChIInChI=1S/C8H13N3O2S2/c1-14-8(11-6-9)10-5-7-3-2-4-15(7,12)13/h7H,2-5H2,1H3,(H,10,11)
InChIKeyLKBMDXVNMIVPFG-UHFFFAOYSA-N
XLogP0.35
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl N-cyano-N'-[(1,1-dioxothiolan-3-yl)methyl]carbamimidothioate
CID 80488758
methyl N-cyano-N'-(1,1-dioxothian-3-yl)carbamimidothioate
CID 80488947
methyl N-cyano-N'-(3-methylsulfonylpropyl)carbamimidothioate
CID 80489174
methyl N-cyano-N'-(1,1-dioxothian-4-yl)carbamimidothioate
CID 80489607
methyl N-cyano-N'-(1,1-dioxothiolan-3-yl)carbamimidothioate
CID 80489625
methyl N-cyano-N'-(thiolan-2-ylmethyl)carbamimidothioate
CID 80584638
N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 81040602
N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 81040763
N-(2-ethylsulfonylethyl)-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 105782028
N-[(1,1-dioxothiolan-2-yl)methyl]-5-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 116241737
N-(2-methylsulfonylethyl)-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 116266973
N-[(1,1-dioxothiolan-2-yl)methyl]-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 116267533

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate (CID 81039417) is methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate is CS/C(=N\CC1CCCS1(=O)=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate?
The InChIKey is LKBMDXVNMIVPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-14-8(11-6-9)10-5-7-3-2-4-15(7,12)13/h7H,2-5H2,1H3,(H,10,11).
What are the key properties of methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate?
methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate has a molecular weight of 247.34 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate is sourced from PubChem (CID 81039417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).