[1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate

C21H33N5O2S2 — CID 155540797

IUPAC[1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate
SMILESCCNC(=O)N1CCC(SC(=S)NCCCCNC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C21H33N5O2S2/c1-2-22-20(28)26-14-10-18(11-15-26)30-21(29)24-13-7-6-12-23-19(27)25-16-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H,22,28)(H,24,29)(H2,23,25,27)
InChIKeyZSMCDDOAAGWDJQ-UHFFFAOYSA-N
MW451.66 g/mol
LogP3.07
Rot. Bonds9

About [1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate

[1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate (PubChem CID 155540797) has the molecular formula C21H33N5O2S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is [1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate.

Molecular Properties

Compound Name[1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate
PubChem CID155540797
Molecular FormulaC21H33N5O2S2
Molecular Weight451.66 g/mol
Exact Mass451.21
IUPAC Name[1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate
SMILESCCNC(=O)N1CCC(SC(=S)NCCCCNC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C21H33N5O2S2/c1-2-22-20(28)26-14-10-18(11-15-26)30-21(29)24-13-7-6-12-23-19(27)25-16-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H,22,28)(H,24,29)(H2,23,25,27)
InChIKeyZSMCDDOAAGWDJQ-UHFFFAOYSA-N
XLogP3.07
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate?
The IUPAC name of [1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate (CID 155540797) is [1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate.
What is the SMILES notation for [1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate?
The canonical SMILES for [1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate is CCNC(=O)N1CCC(SC(=S)NCCCCNC(=O)NCc2ccccc2)CC1.
What is the InChIKey of [1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate?
The InChIKey is ZSMCDDOAAGWDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S2/c1-2-22-20(28)26-14-10-18(11-15-26)30-21(29)24-13-7-6-12-23-19(27)25-16-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H,22,28)(H,24,29)(H2,23,25,27).
What are the key properties of [1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate?
[1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate has a molecular weight of 451.66 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate is sourced from PubChem (CID 155540797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).