5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione

C10H14N2S2 — CID 106476780

IUPAC5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCS2)nc(=S)c1C
InChIInChI=1S/C10H14N2S2/c1-6-7(2)11-9(12-10(6)13)8-4-3-5-14-8/h8H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyNBGHKQRBUKOUKR-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.32
Rot. Bonds1

About 5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione

5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106476780) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106476780
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCS2)nc(=S)c1C
InChIInChI=1S/C10H14N2S2/c1-6-7(2)11-9(12-10(6)13)8-4-3-5-14-8/h8H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyNBGHKQRBUKOUKR-UHFFFAOYSA-N
XLogP3.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106475756
6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106476013
2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476590
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-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476774
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-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476809
2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476812

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione (CID 106476780) is 5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCCS2)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is NBGHKQRBUKOUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-6-7(2)11-9(12-10(6)13)8-4-3-5-14-8/h8H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 226.37 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).