(5-carbamimidoylthiophen-2-yl)methanesulfinate

C6H7N2O2S2- — CID 174434712

IUPAC(5-carbamimidoylthiophen-2-yl)methanesulfinate
SMILES[H]/N=C(\N)c1ccc(CS(=O)[O-])s1
InChIInChI=1S/C6H8N2O2S2/c7-6(8)5-2-1-4(11-5)3-12(9)10/h1-2H,3H2,(H3,7,8)(H,9,10)/p-1
InChIKeyODTHLQHFBAAISD-UHFFFAOYSA-M
MW203.27 g/mol
LogP0.41
Rot. Bonds3

About (5-carbamimidoylthiophen-2-yl)methanesulfinate

(5-carbamimidoylthiophen-2-yl)methanesulfinate (PubChem CID 174434712) has the molecular formula C6H7N2O2S2- and a molecular weight of 203.27 g/mol. Its IUPAC name is (5-carbamimidoylthiophen-2-yl)methanesulfinate.

Molecular Properties

Compound Name(5-carbamimidoylthiophen-2-yl)methanesulfinate
PubChem CID174434712
Molecular FormulaC6H7N2O2S2-
Molecular Weight203.27 g/mol
Exact Mass203.00
IUPAC Name(5-carbamimidoylthiophen-2-yl)methanesulfinate
SMILES[H]/N=C(\N)c1ccc(CS(=O)[O-])s1
InChIInChI=1S/C6H8N2O2S2/c7-6(8)5-2-1-4(11-5)3-12(9)10/h1-2H,3H2,(H3,7,8)(H,9,10)/p-1
InChIKeyODTHLQHFBAAISD-UHFFFAOYSA-M
XLogP0.41
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-carbamimidoylthiophen-2-yl)methanesulfinate?
The IUPAC name of (5-carbamimidoylthiophen-2-yl)methanesulfinate (CID 174434712) is (5-carbamimidoylthiophen-2-yl)methanesulfinate.
What is the SMILES notation for (5-carbamimidoylthiophen-2-yl)methanesulfinate?
The canonical SMILES for (5-carbamimidoylthiophen-2-yl)methanesulfinate is [H]/N=C(\N)c1ccc(CS(=O)[O-])s1.
What is the InChIKey of (5-carbamimidoylthiophen-2-yl)methanesulfinate?
The InChIKey is ODTHLQHFBAAISD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2O2S2/c7-6(8)5-2-1-4(11-5)3-12(9)10/h1-2H,3H2,(H3,7,8)(H,9,10)/p-1.
What are the key properties of (5-carbamimidoylthiophen-2-yl)methanesulfinate?
(5-carbamimidoylthiophen-2-yl)methanesulfinate has a molecular weight of 203.27 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamimidoylthiophen-2-yl)methanesulfinate is sourced from PubChem (CID 174434712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).