2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide

C13H18N2O3S2 — CID 107799054

IUPAC2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)C2CCOCC2)c1C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-9-3-2-4-11(12(9)13(14)19)15-20(16,17)10-5-7-18-8-6-10/h2-4,10,15H,5-8H2,1H3,(H2,14,19)
InChIKeyFENLNAWFIPUZNS-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.55
Rot. Bonds4

About 2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide

2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide (PubChem CID 107799054) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide
PubChem CID107799054
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)C2CCOCC2)c1C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-9-3-2-4-11(12(9)13(14)19)15-20(16,17)10-5-7-18-8-6-10/h2-4,10,15H,5-8H2,1H3,(H2,14,19)
InChIKeyFENLNAWFIPUZNS-UHFFFAOYSA-N
XLogP1.55
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.55
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

N-(2-amino-4,5-dimethylphenyl)oxane-4-sulfonamide
CID 55037574
N-(3-amino-2-chlorophenyl)oxane-4-sulfonamide
CID 114270035
2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
CID 107799135
2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide
CID 107799131
N-(2-carbamothioyl-3-methylphenyl)cyclohexanecarboxamide
CID 107805800
N-[2-(aminomethyl)phenyl]oxane-4-sulfonamide
CID 62047509
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide
CID 107799090
(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide
CID 107805571
N-(3-hydroxy-2-methylphenyl)cyclopentanesulfonamide
CID 105361239
2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide
CID 107799115
N-(3-acetylphenyl)oxane-4-sulfonamide
CID 62048626

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide (CID 107799054) is 2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide is Cc1cccc(NS(=O)(=O)C2CCOCC2)c1C(N)=S.
What is the InChIKey of 2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide?
The InChIKey is FENLNAWFIPUZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-9-3-2-4-11(12(9)13(14)19)15-20(16,17)10-5-7-18-8-6-10/h2-4,10,15H,5-8H2,1H3,(H2,14,19).
What are the key properties of 2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide?
2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 107799054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).