1-methylsulfonyl-3-sulfanylurea

C2H6N2O3S2 — CID 149493043

IUPAC1-methylsulfonyl-3-sulfanylurea
SMILESCS(=O)(=O)NC(=O)NS
InChIInChI=1S/C2H6N2O3S2/c1-9(6,7)4-2(5)3-8/h8H,1H3,(H2,3,4,5)
InChIKeyZFMBQSNVVUMVRE-UHFFFAOYSA-N
MW170.22 g/mol
LogP-0.91
Rot. Bonds1

About 1-methylsulfonyl-3-sulfanylurea

1-methylsulfonyl-3-sulfanylurea (PubChem CID 149493043) has the molecular formula C2H6N2O3S2 and a molecular weight of 170.22 g/mol. Its IUPAC name is 1-methylsulfonyl-3-sulfanylurea.

Molecular Properties

Compound Name1-methylsulfonyl-3-sulfanylurea
PubChem CID149493043
Molecular FormulaC2H6N2O3S2
Molecular Weight170.22 g/mol
Exact Mass169.98
IUPAC Name1-methylsulfonyl-3-sulfanylurea
SMILESCS(=O)(=O)NC(=O)NS
InChIInChI=1S/C2H6N2O3S2/c1-9(6,7)4-2(5)3-8/h8H,1H3,(H2,3,4,5)
InChIKeyZFMBQSNVVUMVRE-UHFFFAOYSA-N
XLogP-0.91
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 167179973
1-dodecyl-3-methylsulfonylurea
CID 87913843
3-amino-2-hydroxy-N-methylsulfonylpropanamide
CID 166957564
methyl N'-methyl-N-[N'-methyl-N-(methylsulfonylcarbamoyl)carbamimidoyl]carbamimidate
CID 163424896
CID 163486287
CID 163486287
methanesulfonic acid;methanetriol
CID 174918384
methanesulfonic acid;1-sulfanylethanol
CID 174795676
3-amino-N-methylsulfonylpropanamide
CID 14028235
3-bromo-N-methylsulfonylpropanamide
CID 22045909
2-methyl-N-methylsulfonylbutanamide
CID 18336288
methanesulfonamide;N-methyl-N'-sulfanyloxamide
CID 146316765
N-methylsulfonylcyclopentanecarboxamide
CID 70165379

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-sulfanylurea?
The IUPAC name of 1-methylsulfonyl-3-sulfanylurea (CID 149493043) is 1-methylsulfonyl-3-sulfanylurea.
What is the SMILES notation for 1-methylsulfonyl-3-sulfanylurea?
The canonical SMILES for 1-methylsulfonyl-3-sulfanylurea is CS(=O)(=O)NC(=O)NS.
What is the InChIKey of 1-methylsulfonyl-3-sulfanylurea?
The InChIKey is ZFMBQSNVVUMVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N2O3S2/c1-9(6,7)4-2(5)3-8/h8H,1H3,(H2,3,4,5).
What are the key properties of 1-methylsulfonyl-3-sulfanylurea?
1-methylsulfonyl-3-sulfanylurea has a molecular weight of 170.22 g/mol, XLogP of -0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-sulfanylurea is sourced from PubChem (CID 149493043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).