1-acridin-3-yl-3-propan-2-ylthiourea

C17H17N3S — CID 126195669

IUPAC1-acridin-3-yl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc2cc3ccccc3nc2c1
InChIInChI=1S/C17H17N3S/c1-11(2)18-17(21)19-14-8-7-13-9-12-5-3-4-6-15(12)20-16(13)10-14/h3-11H,1-2H3,(H2,18,19,21)
InChIKeyLBLBFBJITKNBNA-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.08
Rot. Bonds2

About 1-acridin-3-yl-3-propan-2-ylthiourea

1-acridin-3-yl-3-propan-2-ylthiourea (PubChem CID 126195669) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-acridin-3-yl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-acridin-3-yl-3-propan-2-ylthiourea
PubChem CID126195669
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-acridin-3-yl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc2cc3ccccc3nc2c1
InChIInChI=1S/C17H17N3S/c1-11(2)18-17(21)19-14-8-7-13-9-12-5-3-4-6-15(12)20-16(13)10-14/h3-11H,1-2H3,(H2,18,19,21)
InChIKeyLBLBFBJITKNBNA-UHFFFAOYSA-N
XLogP4.08
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea
CID 126197076
1-acridin-3-yl-3-cyclopropylthiourea
CID 126196525
3-acridin-3-yl-1-methyl-1-phenylthiourea
CID 3660243
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea
CID 126002712
1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea
CID 134097128
1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride
CID 127046514
1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea
CID 115609909
acridine;ethane
CID 123684759
acridine
CID 21226281

Frequently Asked Questions

What is the IUPAC name of 1-acridin-3-yl-3-propan-2-ylthiourea?
The IUPAC name of 1-acridin-3-yl-3-propan-2-ylthiourea (CID 126195669) is 1-acridin-3-yl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-acridin-3-yl-3-propan-2-ylthiourea?
The canonical SMILES for 1-acridin-3-yl-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ccc2cc3ccccc3nc2c1.
What is the InChIKey of 1-acridin-3-yl-3-propan-2-ylthiourea?
The InChIKey is LBLBFBJITKNBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-11(2)18-17(21)19-14-8-7-13-9-12-5-3-4-6-15(12)20-16(13)10-14/h3-11H,1-2H3,(H2,18,19,21).
What are the key properties of 1-acridin-3-yl-3-propan-2-ylthiourea?
1-acridin-3-yl-3-propan-2-ylthiourea has a molecular weight of 295.41 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acridin-3-yl-3-propan-2-ylthiourea is sourced from PubChem (CID 126195669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).