4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide

C12H13BrN4O2S2 — CID 107799032

IUPAC4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide
SMILESCCc1ncc(S(=O)(=O)Nc2cc(Br)ccc2C(N)=S)[nH]1
InChIInChI=1S/C12H13BrN4O2S2/c1-2-10-15-6-11(16-10)21(18,19)17-9-5-7(13)3-4-8(9)12(14)20/h3-6,17H,2H2,1H3,(H2,14,20)(H,15,16)
InChIKeyGBVHRXBXJKMRDU-UHFFFAOYSA-N
MW389.30 g/mol
LogP2.17
Rot. Bonds5

About 4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide

4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide (PubChem CID 107799032) has the molecular formula C12H13BrN4O2S2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide
PubChem CID107799032
Molecular FormulaC12H13BrN4O2S2
Molecular Weight389.30 g/mol
Exact Mass387.97
IUPAC Name4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide
SMILESCCc1ncc(S(=O)(=O)Nc2cc(Br)ccc2C(N)=S)[nH]1
InChIInChI=1S/C12H13BrN4O2S2/c1-2-10-15-6-11(16-10)21(18,19)17-9-5-7(13)3-4-8(9)12(14)20/h3-6,17H,2H2,1H3,(H2,14,20)(H,15,16)
InChIKeyGBVHRXBXJKMRDU-UHFFFAOYSA-N
XLogP2.17
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 52.17
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

5-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 82694218
2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide
CID 107799125
4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
CID 107799023
N-(2-bromo-5-iodophenyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 114259506
N-(4-amino-2,5-dimethylphenyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 103144766
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
4-bromo-2-(butylsulfonylamino)benzenecarbothioamide
CID 107798991
N-(2,5-difluoro-4-methylphenyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 103586974
N-[(1S)-1-(4-bromophenyl)ethyl]-2-ethyl-1H-imidazole-5-sulfonamide
CID 107868964
4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 107799016
N-(5-bromo-4-methyl-2-pyridinyl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 79729505
2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]oxyacetamide
CID 112673463

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide (CID 107799032) is 4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide is CCc1ncc(S(=O)(=O)Nc2cc(Br)ccc2C(N)=S)[nH]1.
What is the InChIKey of 4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide?
The InChIKey is GBVHRXBXJKMRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S2/c1-2-10-15-6-11(16-10)21(18,19)17-9-5-7(13)3-4-8(9)12(14)20/h3-6,17H,2H2,1H3,(H2,14,20)(H,15,16).
What are the key properties of 4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide?
4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide has a molecular weight of 389.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 107799032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).