(2-methoxy-5-methylsulfonylphenyl)thiourea

C9H12N2O3S2 — CID 87942230

IUPAC(2-methoxy-5-methylsulfonylphenyl)thiourea
SMILESCOc1ccc(S(C)(=O)=O)cc1NC(N)=S
InChIInChI=1S/C9H12N2O3S2/c1-14-8-4-3-6(16(2,12)13)5-7(8)11-9(10)15/h3-5H,1-2H3,(H3,10,11,15)
InChIKeyURDXTXLVIQZOLQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.75
Rot. Bonds3

About (2-methoxy-5-methylsulfonylphenyl)thiourea

(2-methoxy-5-methylsulfonylphenyl)thiourea (PubChem CID 87942230) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (2-methoxy-5-methylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name(2-methoxy-5-methylsulfonylphenyl)thiourea
PubChem CID87942230
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name(2-methoxy-5-methylsulfonylphenyl)thiourea
SMILESCOc1ccc(S(C)(=O)=O)cc1NC(N)=S
InChIInChI=1S/C9H12N2O3S2/c1-14-8-4-3-6(16(2,12)13)5-7(8)11-9(10)15/h3-5H,1-2H3,(H3,10,11,15)
InChIKeyURDXTXLVIQZOLQ-UHFFFAOYSA-N
XLogP0.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3,4-dimethoxyphenyl)sulfonylamino]thiourea
CID 65214843
1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 86665448
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632
(4-methoxy-2,3-dimethylphenyl)thiourea
CID 169357786
(2-methyl-5-sulfamoylphenyl)thiourea
CID 169356925
N-(2-methoxy-5-sulfamoylphenyl)benzamide
CID 2985802
(4-methylsulfonyl-2-pyridinyl)thiourea
CID 134821944
(3-methoxy-5-methylsulfonylphenyl)thiourea
CID 169356480
N-[2-methoxy-5-[methyl-[(1R)-1-(4-methylsulfonylphenyl)ethyl]sulfamoyl]phenyl]acetamide
CID 25494709
1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea
CID 86665446
(2,3,4-trimethoxyphenyl)thiourea
CID 18536860
1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea
CID 44725083

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylsulfonylphenyl)thiourea?
The IUPAC name of (2-methoxy-5-methylsulfonylphenyl)thiourea (CID 87942230) is (2-methoxy-5-methylsulfonylphenyl)thiourea.
What is the SMILES notation for (2-methoxy-5-methylsulfonylphenyl)thiourea?
The canonical SMILES for (2-methoxy-5-methylsulfonylphenyl)thiourea is COc1ccc(S(C)(=O)=O)cc1NC(N)=S.
What is the InChIKey of (2-methoxy-5-methylsulfonylphenyl)thiourea?
The InChIKey is URDXTXLVIQZOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-14-8-4-3-6(16(2,12)13)5-7(8)11-9(10)15/h3-5H,1-2H3,(H3,10,11,15).
What are the key properties of (2-methoxy-5-methylsulfonylphenyl)thiourea?
(2-methoxy-5-methylsulfonylphenyl)thiourea has a molecular weight of 260.34 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylsulfonylphenyl)thiourea is sourced from PubChem (CID 87942230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).