benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C18H16N2O2S — CID 91007128

IUPACbenzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1N[C@@H](N=C=S)Cc2ccccc21
InChIInChI=1S/C18H16N2O2S/c21-18(22-11-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)10-16(20-17)19-12-23/h1-9,16-17,20H,10-11H2/t16-,17+/m1/s1
InChIKeyNLVSEFHOEQNVLG-SJORKVTESA-N
MW324.41 g/mol
LogP3.05
Rot. Bonds4

About benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 91007128) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID91007128
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Namebenzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1N[C@@H](N=C=S)Cc2ccccc21
InChIInChI=1S/C18H16N2O2S/c21-18(22-11-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)10-16(20-17)19-12-23/h1-9,16-17,20H,10-11H2/t16-,17+/m1/s1
InChIKeyNLVSEFHOEQNVLG-SJORKVTESA-N
XLogP3.05
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 140621564
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684368
1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 23106910
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029
methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 69345849
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
CID 134590867
dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate
CID 142512643

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 91007128) is benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is O=C(OCc1ccccc1)[C@H]1N[C@@H](N=C=S)Cc2ccccc21.
What is the InChIKey of benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is NLVSEFHOEQNVLG-SJORKVTESA-N. The full InChI is InChI=1S/C18H16N2O2S/c21-18(22-11-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)10-16(20-17)19-12-23/h1-9,16-17,20H,10-11H2/t16-,17+/m1/s1.
What are the key properties of benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,3S)-3-isothiocyanato-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 91007128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).