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

C13H21N3S — CID 106478735

IUPAC2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCCN(CC)c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C13H21N3S/c1-3-16(4-2)13-14-11-9-7-5-6-8-10(11)12(17)15-13/h3-9H2,1-2H3,(H,14,15,17)
InChIKeyYQNSQUALJRHJHB-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.25
Rot. Bonds3

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

2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478735) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478735
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCCN(CC)c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C13H21N3S/c1-3-16(4-2)13-14-11-9-7-5-6-8-10(11)12(17)15-13/h3-9H2,1-2H3,(H,14,15,17)
InChIKeyYQNSQUALJRHJHB-UHFFFAOYSA-N
XLogP3.25
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.25
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

5-butyl-2-(dimethylamino)-6-methyl-1H-pyrimidine-4-thione
CID 21488435
2-(azepan-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475069
2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476603
2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476845
5-ethyl-6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476846
2-(diethylamino)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476970
2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477080
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

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478735) is 2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CCN(CC)c1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is YQNSQUALJRHJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-16(4-2)13-14-11-9-7-5-6-8-10(11)12(17)15-13/h3-9H2,1-2H3,(H,14,15,17).
What are the key properties of 2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 251.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).