[2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate

C19H27N3OS — CID 9457551

IUPAC[2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCCC1)NC1CCCCC1
InChIInChI=1S/C19H27N3OS/c23-18(20-16-9-3-1-4-10-16)15-24-19(22-13-7-8-14-22)21-17-11-5-2-6-12-17/h2,5-6,11-12,16H,1,3-4,7-10,13-15H2,(H,20,23)/b21-19+
InChIKeyLNFQVVVYFBBGGP-XUTLUUPISA-N
MW345.51 g/mol
LogP3.95
Rot. Bonds4

About [2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate

[2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate (PubChem CID 9457551) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
PubChem CID9457551
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCCC1)NC1CCCCC1
InChIInChI=1S/C19H27N3OS/c23-18(20-16-9-3-1-4-10-16)15-24-19(22-13-7-8-14-22)21-17-11-5-2-6-12-17/h2,5-6,11-12,16H,1,3-4,7-10,13-15H2,(H,20,23)/b21-19+
InChIKeyLNFQVVVYFBBGGP-XUTLUUPISA-N
XLogP3.95
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(furan-2-ylmethylamino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9458136
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
[2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 4857334
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
2-(2-chlorophenyl)sulfanyl-N-cyclopentylacetamide
CID 60624624
N-cyclopentyl-2-phenacylsulfanylacetamide
CID 126798493
N-cyclohexyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941929
N-cyclopentyl-2-phenylacetamide;hydrochloride
CID 69292876
N-cycloheptyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941998
2-(benzylamino)-N-cyclohexylacetamide
CID 19163991
[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8694516
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate (CID 9457551) is [2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate is O=C(CS/C(=N/c1ccccc1)N1CCCC1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate?
The InChIKey is LNFQVVVYFBBGGP-XUTLUUPISA-N. The full InChI is InChI=1S/C19H27N3OS/c23-18(20-16-9-3-1-4-10-16)15-24-19(22-13-7-8-14-22)21-17-11-5-2-6-12-17/h2,5-6,11-12,16H,1,3-4,7-10,13-15H2,(H,20,23)/b21-19+.
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate?
[2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate has a molecular weight of 345.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate is sourced from PubChem (CID 9457551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).