[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate

C12H12F2N2O3S2 — CID 3615855

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H12F2N2O3S2/c1-16(2)11(20)21-6-10(17)15-7-3-4-8-9(5-7)19-12(13,14)18-8/h3-5H,6H2,1-2H3,(H,15,17)
InChIKeyLONNZCXXIASJCL-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.53
Rot. Bonds3

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 3615855) has the molecular formula C12H12F2N2O3S2 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID3615855
Molecular FormulaC12H12F2N2O3S2
Molecular Weight334.37 g/mol
Exact Mass334.03
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H12F2N2O3S2/c1-16(2)11(20)21-6-10(17)15-7-3-4-8-9(5-7)19-12(13,14)18-8/h3-5H,6H2,1-2H3,(H,15,17)
InChIKeyLONNZCXXIASJCL-UHFFFAOYSA-N
XLogP2.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
CID 47506592
[2-(naphthalen-2-ylamino)-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 2403487
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2425975
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402808
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 7977646
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid
CID 14457255
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide
CID 24691510
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 7876318
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8906546

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 3615855) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is LONNZCXXIASJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S2/c1-16(2)11(20)21-6-10(17)15-7-3-4-8-9(5-7)19-12(13,14)18-8/h3-5H,6H2,1-2H3,(H,15,17).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 334.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 3615855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).