1,5-dihydropyrimido[5,4-b]indole-4-thione

C10H7N3S — CID 814519

IUPAC1,5-dihydropyrimido[5,4-b]indole-4-thione
SMILESS=c1nc[nH]c2c1[nH]c1ccccc12
InChIInChI=1S/C10H7N3S/c14-10-9-8(11-5-12-10)6-3-1-2-4-7(6)13-9/h1-5,13H,(H,11,12,14)
InChIKeyYMNTVDMKBNZRJH-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.77
Rot. Bonds

About 1,5-dihydropyrimido[5,4-b]indole-4-thione

1,5-dihydropyrimido[5,4-b]indole-4-thione (PubChem CID 814519) has the molecular formula C10H7N3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1,5-dihydropyrimido[5,4-b]indole-4-thione.

Molecular Properties

Compound Name1,5-dihydropyrimido[5,4-b]indole-4-thione
PubChem CID814519
Molecular FormulaC10H7N3S
Molecular Weight201.25 g/mol
Exact Mass201.04
IUPAC Name1,5-dihydropyrimido[5,4-b]indole-4-thione
SMILESS=c1nc[nH]c2c1[nH]c1ccccc12
InChIInChI=1S/C10H7N3S/c14-10-9-8(11-5-12-10)6-3-1-2-4-7(6)13-9/h1-5,13H,(H,11,12,14)
InChIKeyYMNTVDMKBNZRJH-UHFFFAOYSA-N
XLogP2.77
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,5-dihydropyrimido[5,4-b]indole-4-thione?
The IUPAC name of 1,5-dihydropyrimido[5,4-b]indole-4-thione (CID 814519) is 1,5-dihydropyrimido[5,4-b]indole-4-thione.
What is the SMILES notation for 1,5-dihydropyrimido[5,4-b]indole-4-thione?
The canonical SMILES for 1,5-dihydropyrimido[5,4-b]indole-4-thione is S=c1nc[nH]c2c1[nH]c1ccccc12.
What is the InChIKey of 1,5-dihydropyrimido[5,4-b]indole-4-thione?
The InChIKey is YMNTVDMKBNZRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S/c14-10-9-8(11-5-12-10)6-3-1-2-4-7(6)13-9/h1-5,13H,(H,11,12,14).
What are the key properties of 1,5-dihydropyrimido[5,4-b]indole-4-thione?
1,5-dihydropyrimido[5,4-b]indole-4-thione has a molecular weight of 201.25 g/mol, XLogP of 2.77, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydropyrimido[5,4-b]indole-4-thione is sourced from PubChem (CID 814519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).