[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C21H25N3OS2 — CID 16530597

IUPAC[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C21H25N3OS2/c1-4-23(5-2)21(26)27-14-20(25)22-15-11-12-19-17(13-15)16-9-7-8-10-18(16)24(19)6-3/h7-13H,4-6,14H2,1-3H3,(H,22,25)
InChIKeyAJOOMLSFGUQYNC-UHFFFAOYSA-N
MW399.59 g/mol
LogP5.11
Rot. Bonds6

About [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 16530597) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID16530597
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C21H25N3OS2/c1-4-23(5-2)21(26)27-14-20(25)22-15-11-12-19-17(13-15)16-9-7-8-10-18(16)24(19)6-3/h7-13H,4-6,14H2,1-3H3,(H,22,25)
InChIKeyAJOOMLSFGUQYNC-UHFFFAOYSA-N
XLogP5.11
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.59
LogP ≤ 55.11
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] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 16530597) is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC.
What is the InChIKey of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is AJOOMLSFGUQYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-4-23(5-2)21(26)27-14-20(25)22-15-11-12-19-17(13-15)16-9-7-8-10-18(16)24(19)6-3/h7-13H,4-6,14H2,1-3H3,(H,22,25).
What are the key properties of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 399.59 g/mol, XLogP of 5.11, 6 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] N,N-diethylcarbamodithioate is sourced from PubChem (CID 16530597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).