1-acridin-9-yl-3-aminothiourea

C14H12N4S — CID 3038135

IUPAC1-acridin-9-yl-3-aminothiourea
SMILESNNC(=S)Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C14H12N4S/c15-18-14(19)17-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)13/h1-8H,15H2,(H2,16,17,18,19)
InChIKeyLGAADYBQACWKGQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.55
Rot. Bonds1

About 1-acridin-9-yl-3-aminothiourea

1-acridin-9-yl-3-aminothiourea (PubChem CID 3038135) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-acridin-9-yl-3-aminothiourea.

Molecular Properties

Compound Name1-acridin-9-yl-3-aminothiourea
PubChem CID3038135
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name1-acridin-9-yl-3-aminothiourea
SMILESNNC(=S)Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C14H12N4S/c15-18-14(19)17-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)13/h1-8H,15H2,(H2,16,17,18,19)
InChIKeyLGAADYBQACWKGQ-UHFFFAOYSA-N
XLogP2.55
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Tacrine
CID 1935
Tacrine Hydrochloride
CID 2723754
9-Aminoacridine
CID 7019
9-Aminoacridine hydrochloride
CID 8643
1-Acridinamine
CID 11352
9-Aminoacridine hydrochloride monohydrate
CID 2723598
Acridine, 9-hydrazino-
CID 18864
N-Methyl-9-acridinamine
CID 31503
N-Phenyl-9-acridinamine
CID 18757
4-Quinolinamine, 2-phenyl-
CID 453077
4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 706172
9-Acridinamine, 4-methyl-
CID 19081

Frequently Asked Questions

What is the IUPAC name of 1-acridin-9-yl-3-aminothiourea?
The IUPAC name of 1-acridin-9-yl-3-aminothiourea (CID 3038135) is 1-acridin-9-yl-3-aminothiourea.
What is the SMILES notation for 1-acridin-9-yl-3-aminothiourea?
The canonical SMILES for 1-acridin-9-yl-3-aminothiourea is NNC(=S)Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of 1-acridin-9-yl-3-aminothiourea?
The InChIKey is LGAADYBQACWKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c15-18-14(19)17-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)13/h1-8H,15H2,(H2,16,17,18,19).
What are the key properties of 1-acridin-9-yl-3-aminothiourea?
1-acridin-9-yl-3-aminothiourea has a molecular weight of 268.35 g/mol, XLogP of 2.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acridin-9-yl-3-aminothiourea is sourced from PubChem (CID 3038135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).