N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C16H15BrN2S — CID 3772062

IUPACN-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15BrN2S/c17-14-5-7-15(8-6-14)18-16(20)19-10-9-12-3-1-2-4-13(12)11-19/h1-8H,9-11H2,(H,18,20)
InChIKeyHLYQLHMHOCSIEV-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.20
Rot. Bonds1

About N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 3772062) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID3772062
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC NameN-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15BrN2S/c17-14-5-7-15(8-6-14)18-16(20)19-10-9-12-3-1-2-4-13(12)11-19/h1-8H,9-11H2,(H,18,20)
InChIKeyHLYQLHMHOCSIEV-UHFFFAOYSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17298488
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696
N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
N-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4818280
6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 51029696
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid
CID 171154302
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 898078
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 3772062) is N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is S=C(Nc1ccc(Br)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is HLYQLHMHOCSIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c17-14-5-7-15(8-6-14)18-16(20)19-10-9-12-3-1-2-4-13(12)11-19/h1-8H,9-11H2,(H,18,20).
What are the key properties of N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 347.28 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 3772062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).