6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione

C13H20N2S2 — CID 106477922

IUPAC6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCCS2)nc(=S)c1C(C)C
InChIInChI=1S/C13H20N2S2/c1-8(2)11-9(3)14-12(15-13(11)16)10-6-4-5-7-17-10/h8,10H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyIUZNKPHFYBJXPQ-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.53
Rot. Bonds2

About 6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione

6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106477922) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106477922
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCCS2)nc(=S)c1C(C)C
InChIInChI=1S/C13H20N2S2/c1-8(2)11-9(3)14-12(15-13(11)16)10-6-4-5-7-17-10/h8,10H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyIUZNKPHFYBJXPQ-UHFFFAOYSA-N
XLogP4.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.53
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

6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475316
6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475392
2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475540
6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475819
6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475820
6-tert-butyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475895
6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476069
6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476149
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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione (CID 106477922) is 6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCCCS2)nc(=S)c1C(C)C.
What is the InChIKey of 6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is IUZNKPHFYBJXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-8(2)11-9(3)14-12(15-13(11)16)10-6-4-5-7-17-10/h8,10H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 268.45 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).