1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate

C16H12F3NO2S2 — CID 3542904

IUPAC1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
SMILESFC(F)(F)c1ccc(NC(=S)SCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H12F3NO2S2/c17-16(18,19)11-2-4-12(5-3-11)20-15(23)24-8-10-1-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2,(H,20,23)
InChIKeyLUHMTCMXITUGBS-UHFFFAOYSA-N
MW371.41 g/mol
LogP5.06
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate

1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate (PubChem CID 3542904) has the molecular formula C16H12F3NO2S2 and a molecular weight of 371.41 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
PubChem CID3542904
Molecular FormulaC16H12F3NO2S2
Molecular Weight371.41 g/mol
Exact Mass371.03
IUPAC Name1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
SMILESFC(F)(F)c1ccc(NC(=S)SCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H12F3NO2S2/c17-16(18,19)11-2-4-12(5-3-11)20-15(23)24-8-10-1-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2,(H,20,23)
InChIKeyLUHMTCMXITUGBS-UHFFFAOYSA-N
XLogP5.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate
CID 4212341
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
1-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143748
1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 5220289
(1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17090991
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-(trifluoromethyl)phenyl]formamide
CID 22245929
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate (CID 3542904) is 1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate is FC(F)(F)c1ccc(NC(=S)SCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate?
The InChIKey is LUHMTCMXITUGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S2/c17-16(18,19)11-2-4-12(5-3-11)20-15(23)24-8-10-1-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2,(H,20,23).
What are the key properties of 1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate?
1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate has a molecular weight of 371.41 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate is sourced from PubChem (CID 3542904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).