N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C20H24N6S — CID 110946868

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCc1nnc(C/N=C(\NCc2cccs2)N2CCc3ccccc3C2)n1C
InChIInChI=1S/C20H24N6S/c1-15-23-24-19(25(15)2)13-22-20(21-12-18-8-5-11-27-18)26-10-9-16-6-3-4-7-17(16)14-26/h3-8,11H,9-10,12-14H2,1-2H3,(H,21,22)
InChIKeyPAOILJAJXVLZKZ-UHFFFAOYSA-N
MW380.52 g/mol
LogP2.89
Rot. Bonds4

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110946868) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110946868
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCc1nnc(C/N=C(\NCc2cccs2)N2CCc3ccccc3C2)n1C
InChIInChI=1S/C20H24N6S/c1-15-23-24-19(25(15)2)13-22-20(21-12-18-8-5-11-27-18)26-10-9-16-6-3-4-7-17(16)14-26/h3-8,11H,9-10,12-14H2,1-2H3,(H,21,22)
InChIKeyPAOILJAJXVLZKZ-UHFFFAOYSA-N
XLogP2.89
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 111153871
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111327094
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946866
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111167588
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367048
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156400
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111346372
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993827
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493376
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119116095
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119116589

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110946868) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is Cc1nnc(C/N=C(\NCc2cccs2)N2CCc3ccccc3C2)n1C.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is PAOILJAJXVLZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6S/c1-15-23-24-19(25(15)2)13-22-20(21-12-18-8-5-11-27-18)26-10-9-16-6-3-4-7-17(16)14-26/h3-8,11H,9-10,12-14H2,1-2H3,(H,21,22).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 380.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110946868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).