1-acridin-9-yl-3-cyclohexylthiourea

C20H21N3S — CID 11056786

IUPAC1-acridin-9-yl-3-cyclohexylthiourea
SMILESS=C(Nc1c2ccccc2nc2ccccc12)NC1CCCCC1
InChIInChI=1S/C20H21N3S/c24-20(21-14-8-2-1-3-9-14)23-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)19/h4-7,10-14H,1-3,8-9H2,(H2,21,22,23,24)
InChIKeyLXMLJDDVLHHRGA-UHFFFAOYSA-N
MW335.48 g/mol
LogP5.01
Rot. Bonds2

About 1-acridin-9-yl-3-cyclohexylthiourea

1-acridin-9-yl-3-cyclohexylthiourea (PubChem CID 11056786) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is 1-acridin-9-yl-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-acridin-9-yl-3-cyclohexylthiourea
PubChem CID11056786
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name1-acridin-9-yl-3-cyclohexylthiourea
SMILESS=C(Nc1c2ccccc2nc2ccccc12)NC1CCCCC1
InChIInChI=1S/C20H21N3S/c24-20(21-14-8-2-1-3-9-14)23-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)19/h4-7,10-14H,1-3,8-9H2,(H2,21,22,23,24)
InChIKeyLXMLJDDVLHHRGA-UHFFFAOYSA-N
XLogP5.01
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.48
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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

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CID 4085620
1-cyclohexyl-3-quinolin-5-ylthiourea
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CID 107598629
1-cyclooctyl-3-(2,6-difluorophenyl)thiourea
CID 100663552
1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612310
1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612155
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
1-cyclohexyl-3-(3-phenylphenyl)thiourea
CID 57392119
1-cyclohexyl-3-(2-fluoro-6-methylphenyl)thiourea
CID 116510369
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea
CID 19677960
1-acridin-3-yl-3-cyclopropylthiourea
CID 126196525
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Frequently Asked Questions

What is the IUPAC name of 1-acridin-9-yl-3-cyclohexylthiourea?
The IUPAC name of 1-acridin-9-yl-3-cyclohexylthiourea (CID 11056786) is 1-acridin-9-yl-3-cyclohexylthiourea.
What is the SMILES notation for 1-acridin-9-yl-3-cyclohexylthiourea?
The canonical SMILES for 1-acridin-9-yl-3-cyclohexylthiourea is S=C(Nc1c2ccccc2nc2ccccc12)NC1CCCCC1.
What is the InChIKey of 1-acridin-9-yl-3-cyclohexylthiourea?
The InChIKey is LXMLJDDVLHHRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c24-20(21-14-8-2-1-3-9-14)23-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)19/h4-7,10-14H,1-3,8-9H2,(H2,21,22,23,24).
What are the key properties of 1-acridin-9-yl-3-cyclohexylthiourea?
1-acridin-9-yl-3-cyclohexylthiourea has a molecular weight of 335.48 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acridin-9-yl-3-cyclohexylthiourea is sourced from PubChem (CID 11056786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).