1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea

C20H23N3O2S — CID 100741827

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea
SMILESS=C(NCCCN1CCCc2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O2S/c26-20(22-16-8-9-18-19(13-16)25-14-24-18)21-10-4-12-23-11-3-6-15-5-1-2-7-17(15)23/h1-2,5,7-9,13H,3-4,6,10-12,14H2,(H2,21,22,26)
InChIKeyIPLHVTUANRACNS-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.54
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea (PubChem CID 100741827) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea
PubChem CID100741827
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea
SMILESS=C(NCCCN1CCCc2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O2S/c26-20(22-16-8-9-18-19(13-16)25-14-24-18)21-10-4-12-23-11-3-6-15-5-1-2-7-17(15)23/h1-2,5,7-9,13H,3-4,6,10-12,14H2,(H2,21,22,26)
InChIKeyIPLHVTUANRACNS-UHFFFAOYSA-N
XLogP3.54
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_A(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630376
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
CID 100678118
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157
ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
CID 100742115
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea
CID 100678642
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100742318
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(3,5-dimethylphenyl)urea
CID 23609343
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea
CID 72864977
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615004
2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 109007346

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea (CID 100741827) is 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea is S=C(NCCCN1CCCc2ccccc21)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea?
The InChIKey is IPLHVTUANRACNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c26-20(22-16-8-9-18-19(13-16)25-14-24-18)21-10-4-12-23-11-3-6-15-5-1-2-7-17(15)23/h1-2,5,7-9,13H,3-4,6,10-12,14H2,(H2,21,22,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea has a molecular weight of 369.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea is sourced from PubChem (CID 100741827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).