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

C20H19BrN4S — CID 155510902

IUPAC1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea
SMILESS=C(NNc1c2c(nc3ccccc13)CCCC2)Nc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN4S/c21-13-9-11-14(12-10-13)22-20(26)25-24-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,23,24)(H2,22,25,26)
InChIKeyRERMGBWFFCPWCM-UHFFFAOYSA-N
MW427.37 g/mol
LogP5.19
Rot. Bonds3

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

1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea (PubChem CID 155510902) has the molecular formula C20H19BrN4S and a molecular weight of 427.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea
PubChem CID155510902
Molecular FormulaC20H19BrN4S
Molecular Weight427.37 g/mol
Exact Mass426.05
IUPAC Name1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea
SMILESS=C(NNc1c2c(nc3ccccc13)CCCC2)Nc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN4S/c21-13-9-11-14(12-10-13)22-20(26)25-24-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,23,24)(H2,22,25,26)
InChIKeyRERMGBWFFCPWCM-UHFFFAOYSA-N
XLogP5.19
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.19
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-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea (CID 155510902) is 1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea is S=C(NNc1c2c(nc3ccccc13)CCCC2)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea?
The InChIKey is RERMGBWFFCPWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4S/c21-13-9-11-14(12-10-13)22-20(26)25-24-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,23,24)(H2,22,25,26).
What are the key properties of 1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea?
1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea has a molecular weight of 427.37 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(1,2,3,4-tetrahydroacridin-9-ylamino)thiourea is sourced from PubChem (CID 155510902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).