methyl N,N-bis(methylsulfonyl)carbamimidothioate

C4H10N2O4S3 — CID 146223934

IUPACmethyl N,N-bis(methylsulfonyl)carbamimidothioate
SMILES[H]/N=C(\SC)N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C4H10N2O4S3/c1-11-4(5)6(12(2,7)8)13(3,9)10/h5H,1-3H3/b5-4-
InChIKeyFXGFRBIFSMGCQK-PLNGDYQASA-N
MW246.33 g/mol
LogP-0.49
Rot. Bonds2

About methyl N,N-bis(methylsulfonyl)carbamimidothioate

methyl N,N-bis(methylsulfonyl)carbamimidothioate (PubChem CID 146223934) has the molecular formula C4H10N2O4S3 and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl N,N-bis(methylsulfonyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N,N-bis(methylsulfonyl)carbamimidothioate
PubChem CID146223934
Molecular FormulaC4H10N2O4S3
Molecular Weight246.33 g/mol
Exact Mass245.98
IUPAC Namemethyl N,N-bis(methylsulfonyl)carbamimidothioate
SMILES[H]/N=C(\SC)N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C4H10N2O4S3/c1-11-4(5)6(12(2,7)8)13(3,9)10/h5H,1-3H3/b5-4-
InChIKeyFXGFRBIFSMGCQK-PLNGDYQASA-N
XLogP-0.49
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,N-bis(methylsulfonyl)carbamimidothioate?
The IUPAC name of methyl N,N-bis(methylsulfonyl)carbamimidothioate (CID 146223934) is methyl N,N-bis(methylsulfonyl)carbamimidothioate.
What is the SMILES notation for methyl N,N-bis(methylsulfonyl)carbamimidothioate?
The canonical SMILES for methyl N,N-bis(methylsulfonyl)carbamimidothioate is [H]/N=C(\SC)N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of methyl N,N-bis(methylsulfonyl)carbamimidothioate?
The InChIKey is FXGFRBIFSMGCQK-PLNGDYQASA-N. The full InChI is InChI=1S/C4H10N2O4S3/c1-11-4(5)6(12(2,7)8)13(3,9)10/h5H,1-3H3/b5-4-.
What are the key properties of methyl N,N-bis(methylsulfonyl)carbamimidothioate?
methyl N,N-bis(methylsulfonyl)carbamimidothioate has a molecular weight of 246.33 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-bis(methylsulfonyl)carbamimidothioate is sourced from PubChem (CID 146223934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).