2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C12H18N2OS — CID 106478750

IUPAC2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCOC(C)c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C12H18N2OS/c1-8(15-2)11-13-10-7-5-3-4-6-9(10)12(16)14-11/h8H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyUDVPBOHUZFHVEU-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.12
Rot. Bonds2

About 2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478750) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478750
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCOC(C)c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C12H18N2OS/c1-8(15-2)11-13-10-7-5-3-4-6-9(10)12(16)14-11/h8H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyUDVPBOHUZFHVEU-UHFFFAOYSA-N
XLogP3.12
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.12
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-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478681
2-[(3,5-dimethylphenyl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478675
2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478625
2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477330
2-(2-methoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477528
2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478648
2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478635
2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478596
2-(2,6-dimethyl-4-pyridinyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 107505164
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477279
5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
CID 106479655

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478750) is 2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is COC(C)c1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is UDVPBOHUZFHVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8(15-2)11-13-10-7-5-3-4-6-9(10)12(16)14-11/h8H,3-7H2,1-2H3,(H,13,14,16).
What are the key properties of 2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).