acridin-9-ylmethyl carbamimidothioate

C15H13N3S — CID 127029967

IUPACacridin-9-ylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1c2ccccc2nc2ccccc12
InChIInChI=1S/C15H13N3S/c16-15(17)19-9-12-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8H,9H2,(H3,16,17)
InChIKeyPPPSIXVSRUKBRN-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.51
Rot. Bonds2

About acridin-9-ylmethyl carbamimidothioate

acridin-9-ylmethyl carbamimidothioate (PubChem CID 127029967) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is acridin-9-ylmethyl carbamimidothioate.

Molecular Properties

Compound Nameacridin-9-ylmethyl carbamimidothioate
PubChem CID127029967
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Nameacridin-9-ylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1c2ccccc2nc2ccccc12
InChIInChI=1S/C15H13N3S/c16-15(17)19-9-12-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8H,9H2,(H3,16,17)
InChIKeyPPPSIXVSRUKBRN-UHFFFAOYSA-N
XLogP3.51
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acridin-9-ylmethyl carbamimidothioate?
The IUPAC name of acridin-9-ylmethyl carbamimidothioate (CID 127029967) is acridin-9-ylmethyl carbamimidothioate.
What is the SMILES notation for acridin-9-ylmethyl carbamimidothioate?
The canonical SMILES for acridin-9-ylmethyl carbamimidothioate is [H]/N=C(\N)SCc1c2ccccc2nc2ccccc12.
What is the InChIKey of acridin-9-ylmethyl carbamimidothioate?
The InChIKey is PPPSIXVSRUKBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c16-15(17)19-9-12-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8H,9H2,(H3,16,17).
What are the key properties of acridin-9-ylmethyl carbamimidothioate?
acridin-9-ylmethyl carbamimidothioate has a molecular weight of 267.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acridin-9-ylmethyl carbamimidothioate is sourced from PubChem (CID 127029967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).