O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate

C16H15FN2OS2 — CID 560544

IUPACO-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate
SMILESCN(C)C(=S)N(C(=S)Oc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2OS2/c1-18(2)15(21)19(13-10-8-12(17)9-11-13)16(22)20-14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyDVNMISIPPMNQBQ-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.84
Rot. Bonds2

About O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate

O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate (PubChem CID 560544) has the molecular formula C16H15FN2OS2 and a molecular weight of 334.44 g/mol. Its IUPAC name is O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate.

Molecular Properties

Compound NameO-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate
PubChem CID560544
Molecular FormulaC16H15FN2OS2
Molecular Weight334.44 g/mol
Exact Mass334.06
IUPAC NameO-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate
SMILESCN(C)C(=S)N(C(=S)Oc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2OS2/c1-18(2)15(21)19(13-10-8-12(17)9-11-13)16(22)20-14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyDVNMISIPPMNQBQ-UHFFFAOYSA-N
XLogP3.84
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-phenyl N,N-dimethylcarbamothioate;propane
CID 145493124
O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate
CID 86296237
4-fluoro-N-methyl-N-phenylaniline
CID 54288754
(4-fluorophenyl) phenyl carbonate
CID 555788
O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate
CID 58459704
4-[(E)-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 101071138
N-(4-fluorophenyl)-N-methylcarbamothioyl chloride
CID 2759123
4-fluoro-N-methoxy-N-phenylaniline
CID 88537361
phenyl N-[2-(4-fluorophenoxy)ethyl]-N-methylcarbamate
CID 60676113
2-deuterio-4-fluoro-N,N-dimethylaniline
CID 146161763
(4-fluorophenoxy)methanedithioic acid
CID 102186802
O-phenyl 2-fluoropropanethioate
CID 87720516

Frequently Asked Questions

What is the IUPAC name of O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate?
The IUPAC name of O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate (CID 560544) is O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate.
What is the SMILES notation for O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate?
The canonical SMILES for O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate is CN(C)C(=S)N(C(=S)Oc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate?
The InChIKey is DVNMISIPPMNQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS2/c1-18(2)15(21)19(13-10-8-12(17)9-11-13)16(22)20-14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate?
O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate has a molecular weight of 334.44 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate is sourced from PubChem (CID 560544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).