(3-methoxy-5-methylsulfonylphenyl)thiourea

C9H12N2O3S2 — CID 169356480

IUPAC(3-methoxy-5-methylsulfonylphenyl)thiourea
SMILESCOc1cc(NC(N)=S)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H12N2O3S2/c1-14-7-3-6(11-9(10)15)4-8(5-7)16(2,12)13/h3-5H,1-2H3,(H3,10,11,15)
InChIKeyQAEONAPLOGNWQQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.75
Rot. Bonds3

About (3-methoxy-5-methylsulfonylphenyl)thiourea

(3-methoxy-5-methylsulfonylphenyl)thiourea (PubChem CID 169356480) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (3-methoxy-5-methylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name(3-methoxy-5-methylsulfonylphenyl)thiourea
PubChem CID169356480
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name(3-methoxy-5-methylsulfonylphenyl)thiourea
SMILESCOc1cc(NC(N)=S)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H12N2O3S2/c1-14-7-3-6(11-9(10)15)4-8(5-7)16(2,12)13/h3-5H,1-2H3,(H3,10,11,15)
InChIKeyQAEONAPLOGNWQQ-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

(2,6-difluoro-4-methylsulfonylphenyl)thiourea
CID 169359581
(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
N-(3,5-dimethoxyphenyl)acetamide
CID 702039
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine
CID 87388049
N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline
CID 167808569
(4-methylsulfonyl-2-pyridinyl)thiourea
CID 134821944
1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 800272
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080550
(3-methoxy-4-sulfamoylphenyl)thiourea
CID 169359137
[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670914
4-amino-N-(3,5-dimethoxyphenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 62082085

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-5-methylsulfonylphenyl)thiourea?
The IUPAC name of (3-methoxy-5-methylsulfonylphenyl)thiourea (CID 169356480) is (3-methoxy-5-methylsulfonylphenyl)thiourea.
What is the SMILES notation for (3-methoxy-5-methylsulfonylphenyl)thiourea?
The canonical SMILES for (3-methoxy-5-methylsulfonylphenyl)thiourea is COc1cc(NC(N)=S)cc(S(C)(=O)=O)c1.
What is the InChIKey of (3-methoxy-5-methylsulfonylphenyl)thiourea?
The InChIKey is QAEONAPLOGNWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-14-7-3-6(11-9(10)15)4-8(5-7)16(2,12)13/h3-5H,1-2H3,(H3,10,11,15).
What are the key properties of (3-methoxy-5-methylsulfonylphenyl)thiourea?
(3-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 (3-methoxy-5-methylsulfonylphenyl)thiourea is sourced from PubChem (CID 169356480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).