2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C14H21N3S2 — CID 106478618

IUPAC2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCN1CCSCC1c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C14H21N3S2/c1-17-7-8-19-9-12(17)13-15-11-6-4-2-3-5-10(11)14(18)16-13/h12H,2-9H2,1H3,(H,15,16,18)
InChIKeyZNLAUTUMMWKULB-UHFFFAOYSA-N
MW295.48 g/mol
LogP3.13
Rot. Bonds1

About 2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478618) has the molecular formula C14H21N3S2 and a molecular weight of 295.48 g/mol. Its IUPAC name is 2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478618
Molecular FormulaC14H21N3S2
Molecular Weight295.48 g/mol
Exact Mass295.12
IUPAC Name2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCN1CCSCC1c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C14H21N3S2/c1-17-7-8-19-9-12(17)13-15-11-6-4-2-3-5-10(11)14(18)16-13/h12H,2-9H2,1H3,(H,15,16,18)
InChIKeyZNLAUTUMMWKULB-UHFFFAOYSA-N
XLogP3.13
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106476843
6-methyl-2-(4-methylthiomorpholin-3-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477855
6-ethyl-5-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106478106
2-(3-Methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478607
2-(3-Ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478608
2-(1,4-Dimethylpiperazin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478683
2-(5,6-Dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478728
2-[(1,4-Dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478753
2-(Propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478816
2-(Butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478817
2-(1,4-Dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478821
5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479255

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478618) is 2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CN1CCSCC1c1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is ZNLAUTUMMWKULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S2/c1-17-7-8-19-9-12(17)13-15-11-6-4-2-3-5-10(11)14(18)16-13/h12H,2-9H2,1H3,(H,15,16,18).
What are the key properties of 2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 295.48 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).