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

C16H22N2S — CID 760296

IUPACN-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C16H22N2S/c19-16(17-15-8-2-1-3-9-15)18-11-10-13-6-4-5-7-14(13)12-18/h4-7,15H,1-3,8-12H2,(H,17,19)
InChIKeyWRQGZJRDFGPJKX-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.25
Rot. Bonds1

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

N-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 760296) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID760296
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C16H22N2S/c19-16(17-15-8-2-1-3-9-15)18-11-10-13-6-4-5-7-14(13)12-18/h4-7,15H,1-3,8-12H2,(H,17,19)
InChIKeyWRQGZJRDFGPJKX-UHFFFAOYSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.25
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-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 760296) is N-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is S=C(NC1CCCCC1)N1CCc2ccccc2C1.
What is the InChIKey of N-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is WRQGZJRDFGPJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c19-16(17-15-8-2-1-3-9-15)18-11-10-13-6-4-5-7-14(13)12-18/h4-7,15H,1-3,8-12H2,(H,17,19).
What are the key properties of N-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 274.43 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 760296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).