2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide

C15H23N3OS — CID 114797865

IUPAC2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1N1CCC(CCO)C1
InChIInChI=1S/C15H23N3OS/c1-2-20-13-5-3-4-12(14(13)15(16)17)18-8-6-11(10-18)7-9-19/h3-5,11,19H,2,6-10H2,1H3,(H3,16,17)
InChIKeyNGIJJMSTXVCISO-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.29
Rot. Bonds6

About 2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide

2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 114797865) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
PubChem CID114797865
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1N1CCC(CCO)C1
InChIInChI=1S/C15H23N3OS/c1-2-20-13-5-3-4-12(14(13)15(16)17)18-8-6-11(10-18)7-9-19/h3-5,11,19H,2,6-10H2,1H3,(H3,16,17)
InChIKeyNGIJJMSTXVCISO-UHFFFAOYSA-N
XLogP2.29
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide
CID 106669765
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide
CID 114797700
2-fluoro-6-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 107227616
6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-2-carboximidamide
CID 114797876
1-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]propan-1-ol
CID 114798372
2-(4-hydroxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarboximidamide
CID 114678809
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
CID 106587102
2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496268
2-[1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]ethanol
CID 117028454
2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 106586947
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114797609
2-chloro-6-ethylsulfanylbenzenecarboximidamide
CID 62495699

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide (CID 114797865) is 2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1c(SCC)cccc1N1CCC(CCO)C1.
What is the InChIKey of 2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is NGIJJMSTXVCISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-2-20-13-5-3-4-12(14(13)15(16)17)18-8-6-11(10-18)7-9-19/h3-5,11,19H,2,6-10H2,1H3,(H3,16,17).
What are the key properties of 2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 293.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 114797865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).