(acridin-9-ylamino)thiourea

C14H12N4S — CID 3123205

IUPAC(acridin-9-ylamino)thiourea
SMILESNC(=S)NNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C14H12N4S/c15-14(19)18-17-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)(H3,15,18,19)
InChIKeyHHYXHHPLUJAGMS-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.55
Rot. Bonds2

About (acridin-9-ylamino)thiourea

(acridin-9-ylamino)thiourea (PubChem CID 3123205) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is (acridin-9-ylamino)thiourea.

Molecular Properties

Compound Name(acridin-9-ylamino)thiourea
PubChem CID3123205
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name(acridin-9-ylamino)thiourea
SMILESNC(=S)NNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C14H12N4S/c15-14(19)18-17-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)(H3,15,18,19)
InChIKeyHHYXHHPLUJAGMS-UHFFFAOYSA-N
XLogP2.55
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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': '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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Frequently Asked Questions

What is the IUPAC name of (acridin-9-ylamino)thiourea?
The IUPAC name of (acridin-9-ylamino)thiourea (CID 3123205) is (acridin-9-ylamino)thiourea.
What is the SMILES notation for (acridin-9-ylamino)thiourea?
The canonical SMILES for (acridin-9-ylamino)thiourea is NC(=S)NNc1c2ccccc2nc2ccccc12.
What is the InChIKey of (acridin-9-ylamino)thiourea?
The InChIKey is HHYXHHPLUJAGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c15-14(19)18-17-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)(H3,15,18,19).
What are the key properties of (acridin-9-ylamino)thiourea?
(acridin-9-ylamino)thiourea has a molecular weight of 268.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (acridin-9-ylamino)thiourea is sourced from PubChem (CID 3123205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).