2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide

C13H20N2O2S2 — CID 107799135

IUPAC2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)CC(C)(C)C)c1C(N)=S
InChIInChI=1S/C13H20N2O2S2/c1-9-6-5-7-10(11(9)12(14)18)15-19(16,17)8-13(2,3)4/h5-7,15H,8H2,1-4H3,(H2,14,18)
InChIKeyYDHPBMQNWZPHHN-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.42
Rot. Bonds4

About 2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide

2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide (PubChem CID 107799135) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
PubChem CID107799135
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)CC(C)(C)C)c1C(N)=S
InChIInChI=1S/C13H20N2O2S2/c1-9-6-5-7-10(11(9)12(14)18)15-19(16,17)8-13(2,3)4/h5-7,15H,8H2,1-4H3,(H2,14,18)
InChIKeyYDHPBMQNWZPHHN-UHFFFAOYSA-N
XLogP2.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide
CID 107799131
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide
CID 107805667
2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide
CID 107799054
2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide
CID 107799115
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide
CID 107799090
2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide
CID 107799125
2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide
CID 107806229
3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea
CID 107798930
2-(cyclopropylmethylsulfonylamino)-N'-hydroxy-6-methylbenzenecarboximidamide
CID 107801066
N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805642

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide (CID 107799135) is 2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide is Cc1cccc(NS(=O)(=O)CC(C)(C)C)c1C(N)=S.
What is the InChIKey of 2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide?
The InChIKey is YDHPBMQNWZPHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-9-6-5-7-10(11(9)12(14)18)15-19(16,17)8-13(2,3)4/h5-7,15H,8H2,1-4H3,(H2,14,18).
What are the key properties of 2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide?
2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide has a molecular weight of 300.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide is sourced from PubChem (CID 107799135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).