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

C11H16N2S2 — CID 106481562

IUPAC2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC(C)CCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C11H16N2S2/c1-7(2)3-4-10-12-9-6-15-5-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyVIFNEJPPZSBNAJ-UHFFFAOYSA-N
MW240.40 g/mol
LogP3.47
Rot. Bonds3

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

2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481562) has the molecular formula C11H16N2S2 and a molecular weight of 240.40 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481562
Molecular FormulaC11H16N2S2
Molecular Weight240.40 g/mol
Exact Mass240.08
IUPAC Name2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC(C)CCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C11H16N2S2/c1-7(2)3-4-10-12-9-6-15-5-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyVIFNEJPPZSBNAJ-UHFFFAOYSA-N
XLogP3.47
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 53.47
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-(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-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106476607
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-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106476780
5-ethyl-6-methyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106477032
2-(2-Methylpropylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477534
2-(Propylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477568
2-(Butan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477569
2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477844

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481562) is 2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CC(C)CCc1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is VIFNEJPPZSBNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S2/c1-7(2)3-4-10-12-9-6-15-5-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 240.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).