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

C14H20N2S2 — CID 4836397

IUPACN-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCSCCCNC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C14H20N2S2/c1-18-10-4-8-15-14(17)16-9-7-12-5-2-3-6-13(12)11-16/h2-3,5-6H,4,7-11H2,1H3,(H,15,17)
InChIKeyFAFGMQCNKUOQTF-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.67
Rot. Bonds4

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

N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 4836397) has the molecular formula C14H20N2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID4836397
Molecular FormulaC14H20N2S2
Molecular Weight280.46 g/mol
Exact Mass280.11
IUPAC NameN-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCSCCCNC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C14H20N2S2/c1-18-10-4-8-15-14(17)16-9-7-12-5-2-3-6-13(12)11-16/h2-3,5-6H,4,7-11H2,1H3,(H,15,17)
InChIKeyFAFGMQCNKUOQTF-UHFFFAOYSA-N
XLogP2.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 4836397) is N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CSCCCNC(=S)N1CCc2ccccc2C1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is FAFGMQCNKUOQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S2/c1-18-10-4-8-15-14(17)16-9-7-12-5-2-3-6-13(12)11-16/h2-3,5-6H,4,7-11H2,1H3,(H,15,17).
What are the key properties of N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 280.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 4836397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).