3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole

C23H28N4S — CID 10834371

IUPAC3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole
SMILESC[C@@H]1CN(CCCn2c3ccccc3c3cc(N=C=S)ccc32)C[C@H](C)N1C
InChIInChI=1S/C23H28N4S/c1-17-14-26(15-18(2)25(17)3)11-6-12-27-22-8-5-4-7-20(22)21-13-19(24-16-28)9-10-23(21)27/h4-5,7-10,13,17-18H,6,11-12,14-15H2,1-3H3/t17-,18+
InChIKeyJEWVQXTWRAAFOV-HDICACEKSA-N
MW392.57 g/mol
LogP4.94
Rot. Bonds5

About 3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole

3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole (PubChem CID 10834371) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is 3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole.

Molecular Properties

Compound Name3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole
PubChem CID10834371
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole
SMILESC[C@@H]1CN(CCCn2c3ccccc3c3cc(N=C=S)ccc32)C[C@H](C)N1C
InChIInChI=1S/C23H28N4S/c1-17-14-26(15-18(2)25(17)3)11-6-12-27-22-8-5-4-7-20(22)21-13-19(24-16-28)9-10-23(21)27/h4-5,7-10,13,17-18H,6,11-12,14-15H2,1-3H3/t17-,18+
InChIKeyJEWVQXTWRAAFOV-HDICACEKSA-N
XLogP4.94
TPSA23.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole?
The IUPAC name of 3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole (CID 10834371) is 3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole.
What is the SMILES notation for 3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole?
The canonical SMILES for 3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole is C[C@@H]1CN(CCCn2c3ccccc3c3cc(N=C=S)ccc32)C[C@H](C)N1C.
What is the InChIKey of 3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole?
The InChIKey is JEWVQXTWRAAFOV-HDICACEKSA-N. The full InChI is InChI=1S/C23H28N4S/c1-17-14-26(15-18(2)25(17)3)11-6-12-27-22-8-5-4-7-20(22)21-13-19(24-16-28)9-10-23(21)27/h4-5,7-10,13,17-18H,6,11-12,14-15H2,1-3H3/t17-,18+.
What are the key properties of 3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole?
3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole has a molecular weight of 392.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-9-[3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole is sourced from PubChem (CID 10834371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).