6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione

C14H14N2O2S — CID 106515203

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione
SMILESCc1cnc(=S)[nH]c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H14N2O2S/c1-9-8-15-14(19)16-13(9)10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,19)
InChIKeyNRMNPQLYRDIAAQ-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.28
Rot. Bonds1

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione (PubChem CID 106515203) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione
PubChem CID106515203
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione
SMILESCc1cnc(=S)[nH]c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H14N2O2S/c1-9-8-15-14(19)16-13(9)10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,19)
InChIKeyNRMNPQLYRDIAAQ-UHFFFAOYSA-N
XLogP3.28
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.28
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

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile
CID 82122780
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide
CID 116883951
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione
CID 106515242
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-1H-pyrazol-3-amine
CID 63048823
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione (CID 106515203) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione is Cc1cnc(=S)[nH]c1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione?
The InChIKey is NRMNPQLYRDIAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9-8-15-14(19)16-13(9)10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,19).
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione has a molecular weight of 274.34 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 106515203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).