1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea

C21H22N4S — CID 155526939

IUPAC1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea
SMILESS=C(NCc1ccccc1)NNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)
InChIKeyGHGXCYPXBDQVRC-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.10
Rot. Bonds4

About 1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea

1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea (PubChem CID 155526939) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea
PubChem CID155526939
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea
SMILESS=C(NCc1ccccc1)NNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)
InChIKeyGHGXCYPXBDQVRC-UHFFFAOYSA-N
XLogP4.10
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea?
The IUPAC name of 1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea (CID 155526939) is 1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea.
What is the SMILES notation for 1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea?
The canonical SMILES for 1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea is S=C(NCc1ccccc1)NNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea?
The InChIKey is GHGXCYPXBDQVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26).
What are the key properties of 1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea?
1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea has a molecular weight of 362.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea is sourced from PubChem (CID 155526939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).