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

C14H20N2S3 — CID 106478607

IUPAC2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C14H20N2S3/c1-9-12(19-8-7-18-9)13-15-11-6-4-2-3-5-10(11)14(17)16-13/h9,12H,2-8H2,1H3,(H,15,16,17)
InChIKeyNMXVUVYSZBUUQF-UHFFFAOYSA-N
MW312.53 g/mol
LogP4.32
Rot. Bonds1

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

2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478607) has the molecular formula C14H20N2S3 and a molecular weight of 312.53 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478607
Molecular FormulaC14H20N2S3
Molecular Weight312.53 g/mol
Exact Mass312.08
IUPAC Name2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C14H20N2S3/c1-9-12(19-8-7-18-9)13-15-11-6-4-2-3-5-10(11)14(17)16-13/h9,12H,2-8H2,1H3,(H,15,16,17)
InChIKeyNMXVUVYSZBUUQF-UHFFFAOYSA-N
XLogP4.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478607) is 2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CC1SCCSC1c1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is NMXVUVYSZBUUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S3/c1-9-12(19-8-7-18-9)13-15-11-6-4-2-3-5-10(11)14(17)16-13/h9,12H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 312.53 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).