[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

C23H27N3OS2 — CID 39922674

IUPAC[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCCn1c2ccccc2c2cc(NC(=O)CSC(=S)N3CCC(C)CC3)ccc21
InChIInChI=1S/C23H27N3OS2/c1-3-26-20-7-5-4-6-18(20)19-14-17(8-9-21(19)26)24-22(27)15-29-23(28)25-12-10-16(2)11-13-25/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,27)
InChIKeyPMXFCDTZKKHBTF-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.50
Rot. Bonds4

About [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 39922674) has the molecular formula C23H27N3OS2 and a molecular weight of 425.62 g/mol. Its IUPAC name is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID39922674
Molecular FormulaC23H27N3OS2
Molecular Weight425.62 g/mol
Exact Mass425.16
IUPAC Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCCn1c2ccccc2c2cc(NC(=O)CSC(=S)N3CCC(C)CC3)ccc21
InChIInChI=1S/C23H27N3OS2/c1-3-26-20-7-5-4-6-18(20)19-14-17(8-9-21(19)26)24-22(27)15-29-23(28)25-12-10-16(2)11-13-25/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,27)
InChIKeyPMXFCDTZKKHBTF-UHFFFAOYSA-N
XLogP5.50
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (CID 39922674) is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is CCn1c2ccccc2c2cc(NC(=O)CSC(=S)N3CCC(C)CC3)ccc21.
What is the InChIKey of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is PMXFCDTZKKHBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS2/c1-3-26-20-7-5-4-6-18(20)19-14-17(8-9-21(19)26)24-22(27)15-29-23(28)25-12-10-16(2)11-13-25/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,27).
What are the key properties of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 425.62 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 39922674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).