3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C18H26N4O3S — CID 110946784

IUPAC3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N4O3S/c1-19-18(22-10-7-14-4-2-3-5-15(14)12-22)20-9-6-17(23)21-16-8-11-26(24,25)13-16/h2-5,16H,6-13H2,1H3,(H,19,20)(H,21,23)
InChIKeyKVMGOUWFTPZGTO-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.31
Rot. Bonds4

About 3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 110946784) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID110946784
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N4O3S/c1-19-18(22-10-7-14-4-2-3-5-15(14)12-22)20-9-6-17(23)21-16-8-11-26(24,25)13-16/h2-5,16H,6-13H2,1H3,(H,19,20)(H,21,23)
InChIKeyKVMGOUWFTPZGTO-UHFFFAOYSA-N
XLogP0.31
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961147
3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111152934
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 111219245
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947468
3-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 109443558
3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110983968
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707
3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111273215
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide
CID 111856346
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946932

Frequently Asked Questions

What is the IUPAC name of 3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 110946784) is 3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is KVMGOUWFTPZGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-19-18(22-10-7-14-4-2-3-5-15(14)12-22)20-9-6-17(23)21-16-8-11-26(24,25)13-16/h2-5,16H,6-13H2,1H3,(H,19,20)(H,21,23).
What are the key properties of 3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 378.50 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 110946784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).