3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea

C18H18N4S — CID 3038136

IUPAC3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea
SMILESCC(C)=NN(C)C(=S)Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C18H18N4S/c1-12(2)21-22(3)18(23)20-17-13-8-4-6-10-15(13)19-16-11-7-5-9-14(16)17/h4-11H,1-3H3,(H,19,20,23)
InChIKeyOTYZLVRFJPWZQK-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.41
Rot. Bonds2

About 3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea

3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea (PubChem CID 3038136) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea
PubChem CID3038136
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea
SMILESCC(C)=NN(C)C(=S)Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C18H18N4S/c1-12(2)21-22(3)18(23)20-17-13-8-4-6-10-15(13)19-16-11-7-5-9-14(16)17/h4-11H,1-3H3,(H,19,20,23)
InChIKeyOTYZLVRFJPWZQK-UHFFFAOYSA-N
XLogP4.41
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea?
The IUPAC name of 3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea (CID 3038136) is 3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea.
What is the SMILES notation for 3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea?
The canonical SMILES for 3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea is CC(C)=NN(C)C(=S)Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of 3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea?
The InChIKey is OTYZLVRFJPWZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-12(2)21-22(3)18(23)20-17-13-8-4-6-10-15(13)19-16-11-7-5-9-14(16)17/h4-11H,1-3H3,(H,19,20,23).
What are the key properties of 3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea?
3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea has a molecular weight of 322.44 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acridin-9-yl-1-methyl-1-(propan-2-ylideneamino)thiourea is sourced from PubChem (CID 3038136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).