N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid

C14H20F2N2O2S2 — CID 14457255

IUPACN,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid
SMILESCCN(CC)CC.FC1(F)Oc2ccc(NC(=S)S)cc2O1
InChIInChI=1S/C8H5F2NO2S2.C6H15N/c9-8(10)12-5-2-1-4(11-7(14)15)3-6(5)13-8;1-4-7(5-2)6-3/h1-3H,(H2,11,14,15);4-6H2,1-3H3
InChIKeyMLDGLZCZFYQGOS-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.98
Rot. Bonds4

About N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid

N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid (PubChem CID 14457255) has the molecular formula C14H20F2N2O2S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid
PubChem CID14457255
Molecular FormulaC14H20F2N2O2S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC NameN,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid
SMILESCCN(CC)CC.FC1(F)Oc2ccc(NC(=S)S)cc2O1
InChIInChI=1S/C8H5F2NO2S2.C6H15N/c9-8(10)12-5-2-1-4(11-7(14)15)3-6(5)13-8;1-4-7(5-2)6-3/h1-3H,(H2,11,14,15);4-6H2,1-3H3
InChIKeyMLDGLZCZFYQGOS-UHFFFAOYSA-N
XLogP3.98
TPSA33.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
CID 47506592
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8906546
1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea
CID 71885981
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3615855
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea
CID 115573724
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
[2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium
CID 8692624
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine
CID 55068216

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid?
The IUPAC name of N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid (CID 14457255) is N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid.
What is the SMILES notation for N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid?
The canonical SMILES for N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid is CCN(CC)CC.FC1(F)Oc2ccc(NC(=S)S)cc2O1.
What is the InChIKey of N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid?
The InChIKey is MLDGLZCZFYQGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO2S2.C6H15N/c9-8(10)12-5-2-1-4(11-7(14)15)3-6(5)13-8;1-4-7(5-2)6-3/h1-3H,(H2,11,14,15);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid?
N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid has a molecular weight of 350.46 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid is sourced from PubChem (CID 14457255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).