6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide

C14H12BrN3O2S — CID 10474054

IUPAC6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
SMILESNC(=O)Nc1sc2c(c1C(N)=O)CCc1c(Br)cccc1-2
InChIInChI=1S/C14H12BrN3O2S/c15-9-3-1-2-7-6(9)4-5-8-10(12(16)19)13(18-14(17)20)21-11(7)8/h1-3H,4-5H2,(H2,16,19)(H3,17,18,20)
InChIKeyXKZCGLTYINTZHW-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.87
Rot. Bonds2

About 6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide

6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide (PubChem CID 10474054) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
PubChem CID10474054
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
SMILESNC(=O)Nc1sc2c(c1C(N)=O)CCc1c(Br)cccc1-2
InChIInChI=1S/C14H12BrN3O2S/c15-9-3-1-2-7-6(9)4-5-8-10(12(16)19)13(18-14(17)20)21-11(7)8/h1-3H,4-5H2,(H2,16,19)(H3,17,18,20)
InChIKeyXKZCGLTYINTZHW-UHFFFAOYSA-N
XLogP2.87
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carbamoylamino)-6-methyl-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10017745
2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10336215
2-(carbamoylamino)-9-methoxy-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10335967
2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 44609457
(1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124716477
2-(carbamoylamino)-6,9-dimethoxy-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10427786
2-(carbamoylamino)-7-(2-methylphenyl)-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 44610229
2-(carbamoylamino)-7-(2-chlorophenyl)-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 44610387
2-(carbamoylamino)-7-(1-phenylethyl)-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 53252913
2-(carbamoylamino)-6-cyclopentyl-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 53252732
2-(carbamoylamino)-7-(2-methoxyethyl)-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 44610231
2-(carbamoylamino)-5,5,8-trimethyl-4H-benzo[g][1]benzothiole-3-carboxamide
CID 11724130

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide?
The IUPAC name of 6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide (CID 10474054) is 6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide.
What is the SMILES notation for 6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide?
The canonical SMILES for 6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide is NC(=O)Nc1sc2c(c1C(N)=O)CCc1c(Br)cccc1-2.
What is the InChIKey of 6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide?
The InChIKey is XKZCGLTYINTZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c15-9-3-1-2-7-6(9)4-5-8-10(12(16)19)13(18-14(17)20)21-11(7)8/h1-3H,4-5H2,(H2,16,19)(H3,17,18,20).
What are the key properties of 6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide?
6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide has a molecular weight of 366.24 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide is sourced from PubChem (CID 10474054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).