N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide

C14H21N3O2S — CID 77008681

IUPACN'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILESCOCCCSc1nc2c(cc1C(N)=NO)CCCC2
InChIInChI=1S/C14H21N3O2S/c1-19-7-4-8-20-14-11(13(15)17-18)9-10-5-2-3-6-12(10)16-14/h9,18H,2-8H2,1H3,(H2,15,17)
InChIKeyCFDDAGHKUYXLPB-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.18
Rot. Bonds6

About N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide

N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide (PubChem CID 77008681) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
PubChem CID77008681
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILESCOCCCSc1nc2c(cc1C(N)=NO)CCCC2
InChIInChI=1S/C14H21N3O2S/c1-19-7-4-8-20-14-11(13(15)17-18)9-10-5-2-3-6-12(10)16-14/h9,18H,2-8H2,1H3,(H2,15,17)
InChIKeyCFDDAGHKUYXLPB-UHFFFAOYSA-N
XLogP2.18
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide (CID 77008681) is N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide is COCCCSc1nc2c(cc1C(N)=NO)CCCC2.
What is the InChIKey of N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The InChIKey is CFDDAGHKUYXLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-19-7-4-8-20-14-11(13(15)17-18)9-10-5-2-3-6-12(10)16-14/h9,18H,2-8H2,1H3,(H2,15,17).
What are the key properties of N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide has a molecular weight of 295.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-methoxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide is sourced from PubChem (CID 77008681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).