N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C15H20N2OS — CID 4767732

IUPACN-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCc2ccccc2C1
InChIInChI=1S/C15H20N2OS/c19-15(16-10-14-6-3-9-18-14)17-8-7-12-4-1-2-5-13(12)11-17/h1-2,4-5,14H,3,6-11H2,(H,16,19)
InChIKeyDJFDFIABNOVDIR-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.10
Rot. Bonds2

About N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 4767732) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID4767732
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCc2ccccc2C1
InChIInChI=1S/C15H20N2OS/c19-15(16-10-14-6-3-9-18-14)17-8-7-12-4-1-2-5-13(12)11-17/h1-2,4-5,14H,3,6-11H2,(H,16,19)
InChIKeyDJFDFIABNOVDIR-UHFFFAOYSA-N
XLogP2.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 4767732) is N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is S=C(NCC1CCCO1)N1CCc2ccccc2C1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is DJFDFIABNOVDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c19-15(16-10-14-6-3-9-18-14)17-8-7-12-4-1-2-5-13(12)11-17/h1-2,4-5,14H,3,6-11H2,(H,16,19).
What are the key properties of N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 276.40 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 4767732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).