S-(4-fluorophenyl) N,N-dimethylcarbamothioate

C9H10FNOS — CID 21161805

IUPACS-(4-fluorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C9H10FNOS/c1-11(2)9(12)13-8-5-3-7(10)4-6-8/h3-6H,1-2H3
InChIKeyCMMPIDZFNVQLQM-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.60
Rot. Bonds1

About S-(4-fluorophenyl) N,N-dimethylcarbamothioate

S-(4-fluorophenyl) N,N-dimethylcarbamothioate (PubChem CID 21161805) has the molecular formula C9H10FNOS and a molecular weight of 199.25 g/mol. Its IUPAC name is S-(4-fluorophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) N,N-dimethylcarbamothioate
PubChem CID21161805
Molecular FormulaC9H10FNOS
Molecular Weight199.25 g/mol
Exact Mass199.05
IUPAC NameS-(4-fluorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C9H10FNOS/c1-11(2)9(12)13-8-5-3-7(10)4-6-8/h3-6H,1-2H3
InChIKeyCMMPIDZFNVQLQM-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carbamothioic acid, N,N-diethyl-, S-phenyl ester
CID 182687
Carbamothioic acid, methyl-, S-phenyl ester
CID 573594
((Isocyanatomethyl)sulfanyl)benzene
CID 13416379
Dimethylthiocarbamic acid S-[4-(trifluoromethyl)phenyl] ester
CID 19794848
N,N-Dimethyl-1-(phenylsulfanyl)methanamine
CID 225978
S-Phenyl dimethylthiocarbamate
CID 551887
InChI=1/C9H11NSSe/c1-10(2)9(12)11-8-6-4-3-5-7-8/h3-7H,1-2H
CID 5324148
ST51039016
CID 11063386
S-(2-methylphenyl) N,N-dimethylcarbamothioate
CID 14400693
S-(2-fluoro-4-fluorosulfonylphenyl) N,N-dimethylcarbamothioate
CID 305732
s-Phenyl dipropylcarbamothioate
CID 185773
S-[3-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
CID 21161803

Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(4-fluorophenyl) N,N-dimethylcarbamothioate (CID 21161805) is S-(4-fluorophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(4-fluorophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(4-fluorophenyl) N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(F)cc1.
What is the InChIKey of S-(4-fluorophenyl) N,N-dimethylcarbamothioate?
The InChIKey is CMMPIDZFNVQLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNOS/c1-11(2)9(12)13-8-5-3-7(10)4-6-8/h3-6H,1-2H3.
What are the key properties of S-(4-fluorophenyl) N,N-dimethylcarbamothioate?
S-(4-fluorophenyl) N,N-dimethylcarbamothioate has a molecular weight of 199.25 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 21161805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).