2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide

C13H16N4O2S2 — CID 107799125

IUPAC2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide
SMILESCCc1ncc(S(=O)(=O)Nc2cccc(C)c2C(N)=S)[nH]1
InChIInChI=1S/C13H16N4O2S2/c1-3-10-15-7-11(16-10)21(18,19)17-9-6-4-5-8(2)12(9)13(14)20/h4-7,17H,3H2,1-2H3,(H2,14,20)(H,15,16)
InChIKeyNRJHIWJMEGJVLH-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.72
Rot. Bonds5

About 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide

2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide (PubChem CID 107799125) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide
PubChem CID107799125
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide
SMILESCCc1ncc(S(=O)(=O)Nc2cccc(C)c2C(N)=S)[nH]1
InChIInChI=1S/C13H16N4O2S2/c1-3-10-15-7-11(16-10)21(18,19)17-9-6-4-5-8(2)12(9)13(14)20/h4-7,17H,3H2,1-2H3,(H2,14,20)(H,15,16)
InChIKeyNRJHIWJMEGJVLH-UHFFFAOYSA-N
XLogP1.72
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 107799032
5-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 82694218
2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide
CID 107799115
N-(4-amino-2,5-dimethylphenyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 103144766
N-(2,5-difluoro-4-methylphenyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 103586974
N-(5,6-diethyl-1,2,4-triazin-3-yl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 114388857
3-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide
CID 77021138
2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
CID 107799135
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide
CID 107799090
N-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 107592693
2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]oxyacetamide
CID 112673463
N-(2-bromo-5-iodophenyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 114259506

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide?
The IUPAC name of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide (CID 107799125) is 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide is CCc1ncc(S(=O)(=O)Nc2cccc(C)c2C(N)=S)[nH]1.
What is the InChIKey of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide?
The InChIKey is NRJHIWJMEGJVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-3-10-15-7-11(16-10)21(18,19)17-9-6-4-5-8(2)12(9)13(14)20/h4-7,17H,3H2,1-2H3,(H2,14,20)(H,15,16).
What are the key properties of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide?
2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide has a molecular weight of 324.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide is sourced from PubChem (CID 107799125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).