2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C11H14N2S4 — CID 106481546

IUPAC2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C11H14N2S4/c1-6-9(17-3-2-16-6)10-12-8-5-15-4-7(8)11(14)13-10/h6,9H,2-5H2,1H3,(H,12,13,14)
InChIKeyMUXZSKUQLKEITA-UHFFFAOYSA-N
MW302.52 g/mol
LogP3.80
Rot. Bonds1

About 2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481546) has the molecular formula C11H14N2S4 and a molecular weight of 302.52 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481546
Molecular FormulaC11H14N2S4
Molecular Weight302.52 g/mol
Exact Mass302.00
IUPAC Name2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C11H14N2S4/c1-6-9(17-3-2-16-6)10-12-8-5-15-4-7(8)11(14)13-10/h6,9H,2-5H2,1H3,(H,12,13,14)
InChIKeyMUXZSKUQLKEITA-UHFFFAOYSA-N
XLogP3.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481587
6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475567
5,6-dimethyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476592
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106476780
5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476807
2-(butan-2-ylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476808
2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476812
5-ethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476835
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476963
2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477066

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481546) is 2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CC1SCCSC1c1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is MUXZSKUQLKEITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S4/c1-6-9(17-3-2-16-6)10-12-8-5-15-4-7(8)11(14)13-10/h6,9H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 302.52 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).