3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide

C11H16N2O3S2 — CID 104849487

IUPAC3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1NS(=O)(=O)C(C)C
InChIInChI=1S/C11H16N2O3S2/c1-7(2)18(14,15)13-9-5-4-8(11(12)17)6-10(9)16-3/h4-7,13H,1-3H3,(H2,12,17)
InChIKeyPHGJMHLWQDRLNK-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.48
Rot. Bonds5

About 3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide

3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide (PubChem CID 104849487) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide
PubChem CID104849487
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1NS(=O)(=O)C(C)C
InChIInChI=1S/C11H16N2O3S2/c1-7(2)18(14,15)13-9-5-4-8(11(12)17)6-10(9)16-3/h4-7,13H,1-3H3,(H2,12,17)
InChIKeyPHGJMHLWQDRLNK-UHFFFAOYSA-N
XLogP1.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.48
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

4-(dimethylsulfamoylamino)-3-methoxybenzenecarbothioamide
CID 104849481
N-(4-amino-2-methoxyphenyl)propane-2-sulfonamide
CID 60859602
4-(cyclopropylsulfamoylamino)-3-methoxybenzenecarbothioamide
CID 114808530
4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide
CID 104849504
N-(2-amino-4,5-dimethoxyphenyl)propane-2-sulfonamide
CID 60859772
5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 82704270
2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid
CID 55133621
1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea
CID 104849466
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
2-[(5-carbamoyl-2-methoxyphenyl)sulfamoyl]propanoic acid
CID 61455369
2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
CID 24692965
N-[4-methoxy-3-(propan-2-ylsulfonylamino)phenyl]acetamide
CID 62998731

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide (CID 104849487) is 3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide is COc1cc(C(N)=S)ccc1NS(=O)(=O)C(C)C.
What is the InChIKey of 3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide?
The InChIKey is PHGJMHLWQDRLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-7(2)18(14,15)13-9-5-4-8(11(12)17)6-10(9)16-3/h4-7,13H,1-3H3,(H2,12,17).
What are the key properties of 3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide?
3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide has a molecular weight of 288.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 104849487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).