2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

C18H21N3O2S3 — CID 174988888

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=S(=O)(CCSC(=S)NCc1cccnc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O2S3/c22-26(23,21-9-7-16-5-1-2-6-17(16)14-21)11-10-25-18(24)20-13-15-4-3-8-19-12-15/h1-6,8,12H,7,9-11,13-14H2,(H,20,24)
InChIKeyVOYNMPZZNDTMGG-UHFFFAOYSA-N
MW407.59 g/mol
LogP2.58
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 174988888) has the molecular formula C18H21N3O2S3 and a molecular weight of 407.59 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID174988888
Molecular FormulaC18H21N3O2S3
Molecular Weight407.59 g/mol
Exact Mass407.08
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=S(=O)(CCSC(=S)NCc1cccnc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O2S3/c22-26(23,21-9-7-16-5-1-2-6-17(16)14-21)11-10-25-18(24)20-13-15-4-3-8-19-12-15/h1-6,8,12H,7,9-11,13-14H2,(H,20,24)
InChIKeyVOYNMPZZNDTMGG-UHFFFAOYSA-N
XLogP2.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028785
(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate
CID 138552987
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(pyridin-3-ylmethyl)urea
CID 110893301
2-benzylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine
CID 166282081
pyridin-3-ylmethylcarbamodithioic acid;hydrochloride
CID 89413120
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 138552939
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 78832925
2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 28704624
4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 27516632
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782420
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7526197

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 174988888) is 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is O=S(=O)(CCSC(=S)NCc1cccnc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is VOYNMPZZNDTMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S3/c22-26(23,21-9-7-16-5-1-2-6-17(16)14-21)11-10-25-18(24)20-13-15-4-3-8-19-12-15/h1-6,8,12H,7,9-11,13-14H2,(H,20,24).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 407.59 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 174988888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).