(4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate

C15H11F4NS2 — CID 3892021

IUPAC(4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate
SMILESFc1ccc(CSC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F4NS2/c16-12-6-4-10(5-7-12)9-22-14(21)20-13-3-1-2-11(8-13)15(17,18)19/h1-8H,9H2,(H,20,21)
InChIKeyQAUOULMVMKORPX-UHFFFAOYSA-N
MW345.39 g/mol
LogP5.47
Rot. Bonds3

About (4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate

(4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate (PubChem CID 3892021) has the molecular formula C15H11F4NS2 and a molecular weight of 345.39 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate
PubChem CID3892021
Molecular FormulaC15H11F4NS2
Molecular Weight345.39 g/mol
Exact Mass345.03
IUPAC Name(4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate
SMILESFc1ccc(CSC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F4NS2/c16-12-6-4-10(5-7-12)9-22-14(21)20-13-3-1-2-11(8-13)15(17,18)19/h1-8H,9H2,(H,20,21)
InChIKeyQAUOULMVMKORPX-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(trifluoromethyl)phenyl]-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide
CID 4321852
{[(3-Fluorobenzyl)sulfanyl][(4-fluorophenyl)amino]methylidene}propanedinitrile
CID 939795
4-Fluoro-N-phenylbenzene-1-carbothioamide
CID 4258368
N-(4-Fluorophenyl)benzenecarbothioamide
CID 3435475
1,3-Bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
3-fluoro-N-phenylbenzenecarbothioamide
CID 3941871
Ethanethioamide, N-(3-(trifluoromethyl)phenyl)-
CID 3038368
1-(3-Fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 977169
1-[3,5-Bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea
CID 2804008
(4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
CID 3879977
(4-fluorophenyl)methyl N-(4-fluorophenyl)carbamodithioate
CID 4213909
cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate
CID 4551884

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate?
The IUPAC name of (4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate (CID 3892021) is (4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate.
What is the SMILES notation for (4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate?
The canonical SMILES for (4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate is Fc1ccc(CSC(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate?
The InChIKey is QAUOULMVMKORPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NS2/c16-12-6-4-10(5-7-12)9-22-14(21)20-13-3-1-2-11(8-13)15(17,18)19/h1-8H,9H2,(H,20,21).
What are the key properties of (4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate?
(4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate has a molecular weight of 345.39 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate is sourced from PubChem (CID 3892021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).