3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea

C10H10F2N2O2S — CID 47506592

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H10F2N2O2S/c1-14(2)9(17)13-6-3-4-7-8(5-6)16-10(11,12)15-7/h3-5H,1-2H3,(H,13,17)
InChIKeyXEIWZFMASQSPSG-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.27
Rot. Bonds1

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea (PubChem CID 47506592) has the molecular formula C10H10F2N2O2S and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
PubChem CID47506592
Molecular FormulaC10H10F2N2O2S
Molecular Weight260.26 g/mol
Exact Mass260.04
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H10F2N2O2S/c1-14(2)9(17)13-6-3-4-7-8(5-6)16-10(11,12)15-7/h3-5H,1-2H3,(H,13,17)
InChIKeyXEIWZFMASQSPSG-UHFFFAOYSA-N
XLogP2.27
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid
CID 14457255
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3615855
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
1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea
CID 71885981
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea
CID 115573724
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide
CID 80593446
(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
CID 119273486
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 76892326

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea (CID 47506592) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea is CN(C)C(=S)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea?
The InChIKey is XEIWZFMASQSPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O2S/c1-14(2)9(17)13-6-3-4-7-8(5-6)16-10(11,12)15-7/h3-5H,1-2H3,(H,13,17).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea has a molecular weight of 260.26 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea is sourced from PubChem (CID 47506592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).