S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate

C19H20N2O2S2 — CID 101402440

IUPACS-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)SC1(SC(=O)N(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C19H20N2O2S2/c1-20(2)17(22)24-19(25-18(23)21(3)4)15-11-7-5-9-13(15)14-10-6-8-12-16(14)19/h5-12H,1-4H3
InChIKeyHBUUVTWCYNNFPD-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.70
Rot. Bonds2

About S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate

S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate (PubChem CID 101402440) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate
PubChem CID101402440
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC NameS-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)SC1(SC(=O)N(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C19H20N2O2S2/c1-20(2)17(22)24-19(25-18(23)21(3)4)15-11-7-5-9-13(15)14-10-6-8-12-16(14)19/h5-12H,1-4H3
InChIKeyHBUUVTWCYNNFPD-UHFFFAOYSA-N
XLogP4.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate (CID 101402440) is S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate is CN(C)C(=O)SC1(SC(=O)N(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate?
The InChIKey is HBUUVTWCYNNFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-20(2)17(22)24-19(25-18(23)21(3)4)15-11-7-5-9-13(15)14-10-6-8-12-16(14)19/h5-12H,1-4H3.
What are the key properties of S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate?
S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate has a molecular weight of 372.52 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[9-(dimethylcarbamoylsulfanyl)fluoren-9-yl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 101402440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).