N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C17H22N2S — CID 11919175

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CCc2ccccc2C1
InChIInChI=1S/C17H22N2S/c20-17(18-16-10-12-5-6-14(16)9-12)19-8-7-13-3-1-2-4-15(13)11-19/h1-4,12,14,16H,5-11H2,(H,18,20)/t12-,14+,16-/m0/s1
InChIKeyNHZBPRSHRCNOPF-BJJXKVORSA-N
MW286.44 g/mol
LogP3.11
Rot. Bonds1

About N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 11919175) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID11919175
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CCc2ccccc2C1
InChIInChI=1S/C17H22N2S/c20-17(18-16-10-12-5-6-14(16)9-12)19-8-7-13-3-1-2-4-15(13)11-19/h1-4,12,14,16H,5-11H2,(H,18,20)/t12-,14+,16-/m0/s1
InChIKeyNHZBPRSHRCNOPF-BJJXKVORSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide with MolForge

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Related Compounds

4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11936690
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 11919112
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2468677
1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea
CID 48843294
N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 17376319
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18558133
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 125042170
3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea
CID 50935646

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 11919175) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is S=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CCc2ccccc2C1.
What is the InChIKey of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is NHZBPRSHRCNOPF-BJJXKVORSA-N. The full InChI is InChI=1S/C17H22N2S/c20-17(18-16-10-12-5-6-14(16)9-12)19-8-7-13-3-1-2-4-15(13)11-19/h1-4,12,14,16H,5-11H2,(H,18,20)/t12-,14+,16-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 286.44 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 11919175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).