(2,6-difluoro-4-methylsulfonylphenyl)thiourea

C8H8F2N2O2S2 — CID 169359581

IUPAC(2,6-difluoro-4-methylsulfonylphenyl)thiourea
SMILESCS(=O)(=O)c1cc(F)c(NC(N)=S)c(F)c1
InChIInChI=1S/C8H8F2N2O2S2/c1-16(13,14)4-2-5(9)7(6(10)3-4)12-8(11)15/h2-3H,1H3,(H3,11,12,15)
InChIKeyHMUMCYTWOLBTDN-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.02
Rot. Bonds2

About (2,6-difluoro-4-methylsulfonylphenyl)thiourea

(2,6-difluoro-4-methylsulfonylphenyl)thiourea (PubChem CID 169359581) has the molecular formula C8H8F2N2O2S2 and a molecular weight of 266.29 g/mol. Its IUPAC name is (2,6-difluoro-4-methylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name(2,6-difluoro-4-methylsulfonylphenyl)thiourea
PubChem CID169359581
Molecular FormulaC8H8F2N2O2S2
Molecular Weight266.29 g/mol
Exact Mass266.00
IUPAC Name(2,6-difluoro-4-methylsulfonylphenyl)thiourea
SMILESCS(=O)(=O)c1cc(F)c(NC(N)=S)c(F)c1
InChIInChI=1S/C8H8F2N2O2S2/c1-16(13,14)4-2-5(9)7(6(10)3-4)12-8(11)15/h2-3H,1H3,(H3,11,12,15)
InChIKeyHMUMCYTWOLBTDN-UHFFFAOYSA-N
XLogP1.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-5-methylsulfonylphenyl)thiourea
CID 169356480
(4-methylsulfonyl-2-pyridinyl)thiourea
CID 134821944
(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
(2,6-dibromo-4-sulfamoylphenyl)thiourea
CID 86202105
(2-bromo-3,4,6-trifluorophenyl)thiourea
CID 169359816
methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate
CID 66887484
3-(carbamothioylamino)-4-fluorobenzenesulfonic acid
CID 169357033
(2-fluoro-6-sulfamoylphenyl)thiourea
CID 169359323
[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea
CID 168536459
1-(2,3-difluoro-5-methylsulfonylphenyl)ethanol
CID 117344397
3-amino-1-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-one
CID 117412069
(3,5-difluoro-2-methylphenyl)thiourea
CID 169359533

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-4-methylsulfonylphenyl)thiourea?
The IUPAC name of (2,6-difluoro-4-methylsulfonylphenyl)thiourea (CID 169359581) is (2,6-difluoro-4-methylsulfonylphenyl)thiourea.
What is the SMILES notation for (2,6-difluoro-4-methylsulfonylphenyl)thiourea?
The canonical SMILES for (2,6-difluoro-4-methylsulfonylphenyl)thiourea is CS(=O)(=O)c1cc(F)c(NC(N)=S)c(F)c1.
What is the InChIKey of (2,6-difluoro-4-methylsulfonylphenyl)thiourea?
The InChIKey is HMUMCYTWOLBTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O2S2/c1-16(13,14)4-2-5(9)7(6(10)3-4)12-8(11)15/h2-3H,1H3,(H3,11,12,15).
What are the key properties of (2,6-difluoro-4-methylsulfonylphenyl)thiourea?
(2,6-difluoro-4-methylsulfonylphenyl)thiourea has a molecular weight of 266.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-4-methylsulfonylphenyl)thiourea is sourced from PubChem (CID 169359581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).