N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C13H16N2S — CID 972720

IUPACN-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NC1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C13H16N2S/c16-13(14-12-5-6-12)15-8-7-10-3-1-2-4-11(10)9-15/h1-4,12H,5-9H2,(H,14,16)
InChIKeyWBGVEDAQPPEZTG-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.08
Rot. Bonds1

About N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 972720) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID972720
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC NameN-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NC1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C13H16N2S/c16-13(14-12-5-6-12)15-8-7-10-3-1-2-4-11(10)9-15/h1-4,12H,5-9H2,(H,14,16)
InChIKeyWBGVEDAQPPEZTG-UHFFFAOYSA-N
XLogP2.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 972720) is N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is S=C(NC1CC1)N1CCc2ccccc2C1.
What is the InChIKey of N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is WBGVEDAQPPEZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c16-13(14-12-5-6-12)15-8-7-10-3-1-2-4-11(10)9-15/h1-4,12H,5-9H2,(H,14,16).
What are the key properties of N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 232.35 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 972720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).