2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C12H21N3S — CID 106477957

IUPAC2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCN(C)C)nc(=S)c1C(C)C
InChIInChI=1S/C12H21N3S/c1-8(2)11-9(3)13-10(14-12(11)16)6-7-15(4)5/h8H,6-7H2,1-5H3,(H,13,14,16)
InChIKeyKNZHQOOTOXFEQA-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.68
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477957) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477957
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCN(C)C)nc(=S)c1C(C)C
InChIInChI=1S/C12H21N3S/c1-8(2)11-9(3)13-10(14-12(11)16)6-7-15(4)5/h8H,6-7H2,1-5H3,(H,13,14,16)
InChIKeyKNZHQOOTOXFEQA-UHFFFAOYSA-N
XLogP2.68
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.68
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

5-methyl-2,6-di(propan-2-yl)-1H-pyrimidine-4-thione
CID 106517865
5-Ethyl-2-isopropyl-6-methyl-pyrimidine-4-thiol
CID 94077028
6-Ethyl-2-isopropyl-5-methyl-pyrimidine-4-thiol
CID 94077030
2,5-diethyl-6-methyl-1H-pyrimidine-4-thione
CID 94077050
2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475148
2-[2-(dimethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475169
2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475406
2-[2-(dimethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475424
6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione
CID 106475929
2-[2-(diethylamino)ethyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476161
2-[2-(dimethylamino)ethyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476178
2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476684

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477957) is 2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(CCN(C)C)nc(=S)c1C(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is KNZHQOOTOXFEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-8(2)11-9(3)13-10(14-12(11)16)6-7-15(4)5/h8H,6-7H2,1-5H3,(H,13,14,16).
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).