[2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C19H27N3O2S2 — CID 8694567

IUPAC[2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C19H27N3O2S2/c23-18(15-26-19(25)22-7-1-2-8-22)20-13-16-3-5-17(6-4-16)14-21-9-11-24-12-10-21/h3-6H,1-2,7-15H2,(H,20,23)
InChIKeyJKZKHRHKLRYECJ-UHFFFAOYSA-N
MW393.58 g/mol
LogP2.25
Rot. Bonds6

About [2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 8694567) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is [2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID8694567
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name[2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C19H27N3O2S2/c23-18(15-26-19(25)22-7-1-2-8-22)20-13-16-3-5-17(6-4-16)14-21-9-11-24-12-10-21/h3-6H,1-2,7-15H2,(H,20,23)
InChIKeyJKZKHRHKLRYECJ-UHFFFAOYSA-N
XLogP2.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 36949894
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 31446247
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660248
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-(4-methylpiperidin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 8558402
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(pyridin-4-ylmethyl)urea
CID 86916245
1-(4-chlorobenzoyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24549508
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
5-chloro-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 29475175
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hydroxylamine
CID 117318560
1-cycloheptyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 17456252

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 8694567) is [2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of [2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is JKZKHRHKLRYECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c23-18(15-26-19(25)22-7-1-2-8-22)20-13-16-3-5-17(6-4-16)14-21-9-11-24-12-10-21/h3-6H,1-2,7-15H2,(H,20,23).
What are the key properties of [2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 393.58 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8694567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).