5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione

C7H8N2O2S — CID 130006735

IUPAC5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione
SMILESCc1[nH]c(=S)nc2c1COCO2
InChIInChI=1S/C7H8N2O2S/c1-4-5-2-10-3-11-6(5)9-7(12)8-4/h2-3H2,1H3,(H,8,9,12)
InChIKeyITZQHADQWDHCNR-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.31
Rot. Bonds

About 5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione

5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione (PubChem CID 130006735) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione.

Molecular Properties

Compound Name5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione
PubChem CID130006735
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione
SMILESCc1[nH]c(=S)nc2c1COCO2
InChIInChI=1S/C7H8N2O2S/c1-4-5-2-10-3-11-6(5)9-7(12)8-4/h2-3H2,1H3,(H,8,9,12)
InChIKeyITZQHADQWDHCNR-UHFFFAOYSA-N
XLogP1.31
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.31
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

4,5,6-trimethyl-1H-pyrimidine-2-thione
CID 2441048
4-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one
CID 105432959
4-(aminomethyl)-5,7-dihydro-1H-furo[3,4-d]pyrimidine-2-thione
CID 83871405
4,6-dimethyl-5-piperidin-3-yl-1H-pyrimidine-2-thione
CID 105481259
6,9-dimethyl-1,7-dihydropurine-2,8-dithione
CID 130009307
5-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidine-2-thione
CID 83670870
4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione
CID 105481256
5,6-dimethyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106476727
7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione
CID 174691519
4-[[(3aS,4R,6aR)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]amino]-5-iodo-6-methyl-1H-pyrimidine-2-thione
CID 70643643
2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 83817339
5-(3-aminopropyl)-4,6-dimethyl-1H-pyrimidine-2-thione
CID 115070125

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione?
The IUPAC name of 5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione (CID 130006735) is 5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione.
What is the SMILES notation for 5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione?
The canonical SMILES for 5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione is Cc1[nH]c(=S)nc2c1COCO2.
What is the InChIKey of 5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione?
The InChIKey is ITZQHADQWDHCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-4-5-2-10-3-11-6(5)9-7(12)8-4/h2-3H2,1H3,(H,8,9,12).
What are the key properties of 5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione?
5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione has a molecular weight of 184.22 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione is sourced from PubChem (CID 130006735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).