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

C11H17N3S — CID 83871679

IUPAC4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
SMILESNCCc1nc(=S)[nH]c2c1CCCCC2
InChIInChI=1S/C11H17N3S/c12-7-6-10-8-4-2-1-3-5-9(8)13-11(15)14-10/h1-7,12H2,(H,13,14,15)
InChIKeyZHPHTFIGWGZATG-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.91
Rot. Bonds2

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

4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione (PubChem CID 83871679) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
PubChem CID83871679
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
SMILESNCCc1nc(=S)[nH]c2c1CCCCC2
InChIInChI=1S/C11H17N3S/c12-7-6-10-8-4-2-1-3-5-9(8)13-11(15)14-10/h1-7,12H2,(H,13,14,15)
InChIKeyZHPHTFIGWGZATG-UHFFFAOYSA-N
XLogP1.91
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione?
The IUPAC name of 4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione (CID 83871679) is 4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione.
What is the SMILES notation for 4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione?
The canonical SMILES for 4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione is NCCc1nc(=S)[nH]c2c1CCCCC2.
What is the InChIKey of 4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione?
The InChIKey is ZHPHTFIGWGZATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c12-7-6-10-8-4-2-1-3-5-9(8)13-11(15)14-10/h1-7,12H2,(H,13,14,15).
What are the key properties of 4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione?
4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione has a molecular weight of 223.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione is sourced from PubChem (CID 83871679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).