2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C15H20N2OS — CID 142338575

IUPAC2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN1CCc2cc(C(=O)NSC3(C)CC3)ccc2C1
InChIInChI=1S/C15H20N2OS/c1-15(6-7-15)19-16-14(18)12-3-4-13-10-17(2)8-5-11(13)9-12/h3-4,9H,5-8,10H2,1-2H3,(H,16,18)
InChIKeyJBYDQCOHPWYAOZ-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.61
Rot. Bonds3

About 2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 142338575) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID142338575
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN1CCc2cc(C(=O)NSC3(C)CC3)ccc2C1
InChIInChI=1S/C15H20N2OS/c1-15(6-7-15)19-16-14(18)12-3-4-13-10-17(2)8-5-11(13)9-12/h3-4,9H,5-8,10H2,1-2H3,(H,16,18)
InChIKeyJBYDQCOHPWYAOZ-UHFFFAOYSA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 142338575) is 2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is CN1CCc2cc(C(=O)NSC3(C)CC3)ccc2C1.
What is the InChIKey of 2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is JBYDQCOHPWYAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-15(6-7-15)19-16-14(18)12-3-4-13-10-17(2)8-5-11(13)9-12/h3-4,9H,5-8,10H2,1-2H3,(H,16,18).
What are the key properties of 2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 276.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 142338575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).