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

C12H19N3S — CID 106476603

IUPAC2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(N2CCCCCC2)nc(=S)c1C
InChIInChI=1S/C12H19N3S/c1-9-10(2)13-12(14-11(9)16)15-7-5-3-4-6-8-15/h3-8H2,1-2H3,(H,13,14,16)
InChIKeyDBFMUSWXAXOVSU-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.14
Rot. Bonds1

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

2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476603) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476603
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(N2CCCCCC2)nc(=S)c1C
InChIInChI=1S/C12H19N3S/c1-9-10(2)13-12(14-11(9)16)15-7-5-3-4-6-8-15/h3-8H2,1-2H3,(H,13,14,16)
InChIKeyDBFMUSWXAXOVSU-UHFFFAOYSA-N
XLogP3.14
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.14
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-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475580
5,6-dimethyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476605
2-(diethylamino)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476721
2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476845
2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477105
2-(Azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477351
2-(Azepan-1-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478623
2-(Diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478735
2-(azepan-1-yl)-5-bromo-6-methyl-1H-pyrimidine-4-thione
CID 106479002
2-(azepan-1-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 113839298
2-(azepan-1-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 113839337

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476603) is 2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(N2CCCCCC2)nc(=S)c1C.
What is the InChIKey of 2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is DBFMUSWXAXOVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9-10(2)13-12(14-11(9)16)15-7-5-3-4-6-8-15/h3-8H2,1-2H3,(H,13,14,16).
What are the key properties of 2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 237.37 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).