2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide

C16H16N2O2S — CID 107107788

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16N2O2S/c1-10-3-2-4-12(16(17)21)15(10)18-11-5-6-13-14(9-11)20-8-7-19-13/h2-6,9,18H,7-8H2,1H3,(H2,17,21)
InChIKeyCZCYTMBFAAJUHD-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.14
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide (PubChem CID 107107788) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide
PubChem CID107107788
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16N2O2S/c1-10-3-2-4-12(16(17)21)15(10)18-11-5-6-13-14(9-11)20-8-7-19-13/h2-6,9,18H,7-8H2,1H3,(H2,17,21)
InChIKeyCZCYTMBFAAJUHD-UHFFFAOYSA-N
XLogP3.14
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide 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

4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide
CID 81278869
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide
CID 80512123
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,6-dimethylphenyl)oxamide
CID 45000357
3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide
CID 107107793
[5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 66929473
N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 167171498
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963788
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate
CID 1187551
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-3-methylbenzamide
CID 2996052
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
CID 63076938
N-(2,6-dimethylphenyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-amine
CID 70366918
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine
CID 112903040

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide (CID 107107788) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide?
The InChIKey is CZCYTMBFAAJUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10-3-2-4-12(16(17)21)15(10)18-11-5-6-13-14(9-11)20-8-7-19-13/h2-6,9,18H,7-8H2,1H3,(H2,17,21).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide has a molecular weight of 300.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107107788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).