1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea

C4H7F3N2O2S2 — CID 21298843

IUPAC1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea
SMILESCS(=O)(=O)NC(=S)NCC(F)(F)F
InChIInChI=1S/C4H7F3N2O2S2/c1-13(10,11)9-3(12)8-2-4(5,6)7/h2H2,1H3,(H2,8,9,12)
InChIKeyGWLOXXPGVUKJGZ-UHFFFAOYSA-N
MW236.24 g/mol
LogP-0.03
Rot. Bonds2

About 1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea

1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 21298843) has the molecular formula C4H7F3N2O2S2 and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID21298843
Molecular FormulaC4H7F3N2O2S2
Molecular Weight236.24 g/mol
Exact Mass235.99
IUPAC Name1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea
SMILESCS(=O)(=O)NC(=S)NCC(F)(F)F
InChIInChI=1S/C4H7F3N2O2S2/c1-13(10,11)9-3(12)8-2-4(5,6)7/h2H2,1H3,(H2,8,9,12)
InChIKeyGWLOXXPGVUKJGZ-UHFFFAOYSA-N
XLogP-0.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea (CID 21298843) is 1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea is CS(=O)(=O)NC(=S)NCC(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is GWLOXXPGVUKJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O2S2/c1-13(10,11)9-3(12)8-2-4(5,6)7/h2H2,1H3,(H2,8,9,12).
What are the key properties of 1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea?
1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 236.24 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 21298843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).