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

C17H18N2S — CID 8619696

IUPACN-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2S/c1-13-6-2-5-9-16(13)18-17(20)19-11-10-14-7-3-4-8-15(14)12-19/h2-9H,10-12H2,1H3,(H,18,20)
InChIKeyUMLFAAHFXCCXBS-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.75
Rot. Bonds1

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

N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 8619696) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID8619696
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC NameN-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2S/c1-13-6-2-5-9-16(13)18-17(20)19-11-10-14-7-3-4-8-15(14)12-19/h2-9H,10-12H2,1H3,(H,18,20)
InChIKeyUMLFAAHFXCCXBS-UHFFFAOYSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.75
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

1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3772062
4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 100567914
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
2,6-dimethyl-N-(2-methylphenyl)morpholine-4-carbothioamide
CID 2807315
4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240899
(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 8628233
N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 9052961

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 8619696) is N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Cc1ccccc1NC(=S)N1CCc2ccccc2C1.
What is the InChIKey of N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is UMLFAAHFXCCXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-13-6-2-5-9-16(13)18-17(20)19-11-10-14-7-3-4-8-15(14)12-19/h2-9H,10-12H2,1H3,(H,18,20).
What are the key properties of N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 282.41 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 8619696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).