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

C11H17N3S — CID 106478624

IUPAC2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCN(C)c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C11H17N3S/c1-14(2)11-12-9-7-5-3-4-6-8(9)10(15)13-11/h3-7H2,1-2H3,(H,12,13,15)
InChIKeyGMOGQXJUTXSYIK-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.47
Rot. Bonds1

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

2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478624) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478624
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCN(C)c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C11H17N3S/c1-14(2)11-12-9-7-5-3-4-6-8(9)10(15)13-11/h3-7H2,1-2H3,(H,12,13,15)
InChIKeyGMOGQXJUTXSYIK-UHFFFAOYSA-N
XLogP2.47
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.47
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-(dimethylamino)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 21488402
5-butyl-2-(dimethylamino)-6-methyl-1H-pyrimidine-4-thione
CID 21488435
1,5,6,7,8,9-Hexahydrocyclohepta[d]pyrimidine-4-thione
CID 80254318
2-Amino-3-methyl-5,6,7,8-tetrahydroquinazoline-4-thione
CID 84023994
2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476845
2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477081
2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477105
2-(dimethylamino)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477106
2-piperidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477107
2-(diethylamino)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477220
2-(Azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477351
2-(Dimethylamino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477352

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478624) is 2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CN(C)c1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is GMOGQXJUTXSYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-14(2)11-12-9-7-5-3-4-6-8(9)10(15)13-11/h3-7H2,1-2H3,(H,12,13,15).
What are the key properties of 2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 223.34 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).