3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide

C13H20N2O3S2 — CID 107468665

IUPAC3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1NS(=O)(=O)CCC(C)C
InChIInChI=1S/C13H20N2O3S2/c1-9(2)7-8-20(16,17)15-12-10(13(14)19)5-4-6-11(12)18-3/h4-6,9,15H,7-8H2,1-3H3,(H2,14,19)
InChIKeyUBBVOLQBEPJACF-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.12
Rot. Bonds7

About 3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide

3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide (PubChem CID 107468665) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide
PubChem CID107468665
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1NS(=O)(=O)CCC(C)C
InChIInChI=1S/C13H20N2O3S2/c1-9(2)7-8-20(16,17)15-12-10(13(14)19)5-4-6-11(12)18-3/h4-6,9,15H,7-8H2,1-3H3,(H2,14,19)
InChIKeyUBBVOLQBEPJACF-UHFFFAOYSA-N
XLogP2.12
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.12
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-methoxy-2-(3-methylbutylsulfonylamino)benzenecarboximidamide
CID 107469929
2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide
CID 107468655
N-(2-carbamothioyl-6-methoxyphenyl)-2-methylbutanamide
CID 107468545
N-(2-carbamothioyl-6-methoxyphenyl)-2-methylpentanamide
CID 107468418
N-(2-carbamothioyl-6-methoxyphenyl)-3-methylpentanamide
CID 107468443
N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide
CID 55259954
3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide
CID 104850112
1-(2-carbamothioyl-6-methoxyphenyl)-3-phenylurea
CID 107468600
2-(3-methylbutylsulfamoyl)benzenecarbothioamide
CID 24709997
3-methoxy-2-(propan-2-ylsulfamoylamino)benzenecarboximidamide
CID 107469971
N'-hydroxy-3-methoxy-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzenecarboximidamide
CID 107469795
2-ethyl-3-methoxybenzenecarbothioamide
CID 91875220

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide (CID 107468665) is 3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide is COc1cccc(C(N)=S)c1NS(=O)(=O)CCC(C)C.
What is the InChIKey of 3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide?
The InChIKey is UBBVOLQBEPJACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-9(2)7-8-20(16,17)15-12-10(13(14)19)5-4-6-11(12)18-3/h4-6,9,15H,7-8H2,1-3H3,(H2,14,19).
What are the key properties of 3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide?
3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide has a molecular weight of 316.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 107468665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).