2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide

C13H19N3OS — CID 66113206

IUPAC2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2c(nc1SCCCO)CCCC2
InChIInChI=1S/C13H19N3OS/c14-12(15)10-8-9-4-1-2-5-11(9)16-13(10)18-7-3-6-17/h8,17H,1-7H2,(H3,14,15)
InChIKeyBUJUWLKABWUSFV-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.72
Rot. Bonds5

About 2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide

2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide (PubChem CID 66113206) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
PubChem CID66113206
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2c(nc1SCCCO)CCCC2
InChIInChI=1S/C13H19N3OS/c14-12(15)10-8-9-4-1-2-5-11(9)16-13(10)18-7-3-6-17/h8,17H,1-7H2,(H3,14,15)
InChIKeyBUJUWLKABWUSFV-UHFFFAOYSA-N
XLogP1.72
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide (CID 66113206) is 2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide is [H]/N=C(\N)c1cc2c(nc1SCCCO)CCCC2.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The InChIKey is BUJUWLKABWUSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c14-12(15)10-8-9-4-1-2-5-11(9)16-13(10)18-7-3-6-17/h8,17H,1-7H2,(H3,14,15).
What are the key properties of 2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide has a molecular weight of 265.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide is sourced from PubChem (CID 66113206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).