4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide

C16H21BrN2S — CID 107277408

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC3CCCCC3C2)cc1Br
InChIInChI=1S/C16H21BrN2S/c17-15-9-13(5-6-14(15)16(18)20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H2,18,20)
InChIKeyMKGORFRKLSWTQL-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.10
Rot. Bonds2

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide (PubChem CID 107277408) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
PubChem CID107277408
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC3CCCCC3C2)cc1Br
InChIInChI=1S/C16H21BrN2S/c17-15-9-13(5-6-14(15)16(18)20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H2,18,20)
InChIKeyMKGORFRKLSWTQL-UHFFFAOYSA-N
XLogP4.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 107277789
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
CID 107278010
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
CID 107277995
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline
CID 43620189
4-(4-aminopiperidin-1-yl)-2-bromobenzamide
CID 107280577
4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide
CID 107280735

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide (CID 107277408) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide is NC(=S)c1ccc(N2CCC3CCCCC3C2)cc1Br.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide?
The InChIKey is MKGORFRKLSWTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c17-15-9-13(5-6-14(15)16(18)20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H2,18,20).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide has a molecular weight of 353.33 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide is sourced from PubChem (CID 107277408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).