S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate

C19H21NOS — CID 174873340

IUPACS-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H21NOS/c1-3-20(4-2)19(21)22-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18/h5-12,18H,3-4,13H2,1-2H3
InChIKeyFCFDVPHNILOIAM-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.99
Rot. Bonds4

About S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate

S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate (PubChem CID 174873340) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate
PubChem CID174873340
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC NameS-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H21NOS/c1-3-20(4-2)19(21)22-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18/h5-12,18H,3-4,13H2,1-2H3
InChIKeyFCFDVPHNILOIAM-UHFFFAOYSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate?
The IUPAC name of S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate (CID 174873340) is S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate.
What is the SMILES notation for S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate?
The canonical SMILES for S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate is CCN(CC)C(=O)SCC1c2ccccc2-c2ccccc21.
What is the InChIKey of S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate?
The InChIKey is FCFDVPHNILOIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-3-20(4-2)19(21)22-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18/h5-12,18H,3-4,13H2,1-2H3.
What are the key properties of S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate?
S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate has a molecular weight of 311.45 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(9H-fluoren-9-ylmethyl) N,N-diethylcarbamothioate is sourced from PubChem (CID 174873340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).