2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C15H24N2S — CID 106477883

IUPAC2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCCCC2)nc(=S)c1C(C)C
InChIInChI=1S/C15H24N2S/c1-10(2)13-11(3)16-14(17-15(13)18)12-8-6-4-5-7-9-12/h10,12H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyXKRMMSCYDWKZFB-UHFFFAOYSA-N
MW264.44 g/mol
LogP5.01
Rot. Bonds2

About 2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477883) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477883
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCCCC2)nc(=S)c1C(C)C
InChIInChI=1S/C15H24N2S/c1-10(2)13-11(3)16-14(17-15(13)18)12-8-6-4-5-7-9-12/h10,12H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyXKRMMSCYDWKZFB-UHFFFAOYSA-N
XLogP5.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 114217016
2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
2-(4-ethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475310
2-cycloheptyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475348
2-cyclooctyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475545
2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione
CID 106475608
6-tert-butyl-2-cycloheptyl-1H-pyrimidine-4-thione
CID 106475855
6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione
CID 106476049
2-cycloheptyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476110
6-ethyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476241
6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476278
2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476293

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477883) is 2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCCCCC2)nc(=S)c1C(C)C.
What is the InChIKey of 2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is XKRMMSCYDWKZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-10(2)13-11(3)16-14(17-15(13)18)12-8-6-4-5-7-9-12/h10,12H,4-9H2,1-3H3,(H,16,17,18).
What are the key properties of 2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 264.44 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).