1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide

C10H8N2O2S — CID 10798947

IUPAC1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide
SMILESN#CC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C10H8N2O2S/c11-6-10(15)12-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4H2,(H,12,15)
InChIKeyIODOYCZEBXCILP-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.72
Rot. Bonds1

About 1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide

1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide (PubChem CID 10798947) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide.

Molecular Properties

Compound Name1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide
PubChem CID10798947
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide
SMILESN#CC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C10H8N2O2S/c11-6-10(15)12-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4H2,(H,12,15)
InChIKeyIODOYCZEBXCILP-UHFFFAOYSA-N
XLogP1.72
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.72
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

1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 51224356
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 115173480
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide
CID 37352833
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide?
The IUPAC name of 1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide (CID 10798947) is 1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide.
What is the SMILES notation for 1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide?
The canonical SMILES for 1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide is N#CC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide?
The InChIKey is IODOYCZEBXCILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c11-6-10(15)12-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4H2,(H,12,15).
What are the key properties of 1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide?
1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide has a molecular weight of 220.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide is sourced from PubChem (CID 10798947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).