4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione

C13H20N4S — CID 117102363

IUPAC4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
SMILESS=c1nc(NC2CCCC2)c2c([nH]1)CCNCC2
InChIInChI=1S/C13H20N4S/c18-13-16-11-6-8-14-7-5-10(11)12(17-13)15-9-3-1-2-4-9/h9,14H,1-8H2,(H2,15,16,17,18)
InChIKeyBPQSCBNPLQGBCZ-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.18
Rot. Bonds2

About 4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione

4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione (PubChem CID 117102363) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione.

Molecular Properties

Compound Name4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
PubChem CID117102363
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
SMILESS=c1nc(NC2CCCC2)c2c([nH]1)CCNCC2
InChIInChI=1S/C13H20N4S/c18-13-16-11-6-8-14-7-5-10(11)12(17-13)15-9-3-1-2-4-9/h9,14H,1-8H2,(H2,15,16,17,18)
InChIKeyBPQSCBNPLQGBCZ-UHFFFAOYSA-N
XLogP2.18
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.18
H-Bond Donors ≤ 53
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 4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The IUPAC name of 4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione (CID 117102363) is 4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione.
What is the SMILES notation for 4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The canonical SMILES for 4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione is S=c1nc(NC2CCCC2)c2c([nH]1)CCNCC2.
What is the InChIKey of 4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The InChIKey is BPQSCBNPLQGBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c18-13-16-11-6-8-14-7-5-10(11)12(17-13)15-9-3-1-2-4-9/h9,14H,1-8H2,(H2,15,16,17,18).
What are the key properties of 4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione has a molecular weight of 264.40 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione is sourced from PubChem (CID 117102363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).