S-(carbazole-9-carbothioyl) benzenecarbothioate

C20H13NOS2 — CID 146297922

IUPACS-(carbazole-9-carbothioyl) benzenecarbothioate
SMILESO=C(SC(=S)n1c2ccccc2c2ccccc21)c1ccccc1
InChIInChI=1S/C20H13NOS2/c22-19(14-8-2-1-3-9-14)24-20(23)21-17-12-6-4-10-15(17)16-11-5-7-13-18(16)21/h1-13H
InChIKeyNLACBCDAVYMYDA-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.50
Rot. Bonds1

About S-(carbazole-9-carbothioyl) benzenecarbothioate

S-(carbazole-9-carbothioyl) benzenecarbothioate (PubChem CID 146297922) has the molecular formula C20H13NOS2 and a molecular weight of 347.46 g/mol. Its IUPAC name is S-(carbazole-9-carbothioyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(carbazole-9-carbothioyl) benzenecarbothioate
PubChem CID146297922
Molecular FormulaC20H13NOS2
Molecular Weight347.46 g/mol
Exact Mass347.04
IUPAC NameS-(carbazole-9-carbothioyl) benzenecarbothioate
SMILESO=C(SC(=S)n1c2ccccc2c2ccccc21)c1ccccc1
InChIInChI=1S/C20H13NOS2/c22-19(14-8-2-1-3-9-14)24-20(23)21-17-12-6-4-10-15(17)16-11-5-7-13-18(16)21/h1-13H
InChIKeyNLACBCDAVYMYDA-UHFFFAOYSA-N
XLogP5.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(carbazole-9-carbothioyl) benzenecarbothioate?
The IUPAC name of S-(carbazole-9-carbothioyl) benzenecarbothioate (CID 146297922) is S-(carbazole-9-carbothioyl) benzenecarbothioate.
What is the SMILES notation for S-(carbazole-9-carbothioyl) benzenecarbothioate?
The canonical SMILES for S-(carbazole-9-carbothioyl) benzenecarbothioate is O=C(SC(=S)n1c2ccccc2c2ccccc21)c1ccccc1.
What is the InChIKey of S-(carbazole-9-carbothioyl) benzenecarbothioate?
The InChIKey is NLACBCDAVYMYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NOS2/c22-19(14-8-2-1-3-9-14)24-20(23)21-17-12-6-4-10-15(17)16-11-5-7-13-18(16)21/h1-13H.
What are the key properties of S-(carbazole-9-carbothioyl) benzenecarbothioate?
S-(carbazole-9-carbothioyl) benzenecarbothioate has a molecular weight of 347.46 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(carbazole-9-carbothioyl) benzenecarbothioate is sourced from PubChem (CID 146297922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).