1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea

C17H17ClN2O2S — CID 100672712

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
SMILESS=C(NCCCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17ClN2O2S/c18-13-5-3-12(4-6-13)2-1-9-19-17(23)20-14-7-8-15-16(10-14)22-11-21-15/h3-8,10H,1-2,9,11H2,(H2,19,20,23)
InChIKeyQNWSZOATLFZNLO-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.99
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea (PubChem CID 100672712) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
PubChem CID100672712
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
SMILESS=C(NCCCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17ClN2O2S/c18-13-5-3-12(4-6-13)2-1-9-19-17(23)20-14-7-8-15-16(10-14)22-11-21-15/h3-8,10H,1-2,9,11H2,(H2,19,20,23)
InChIKeyQNWSZOATLFZNLO-UHFFFAOYSA-N
XLogP3.99
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 8768401
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727
1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630376
1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672550
1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
CID 100673409
1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108978412
1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615004
1-[2-(3,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 5224260
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757202

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea (CID 100672712) is 1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea is S=C(NCCCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea?
The InChIKey is QNWSZOATLFZNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c18-13-5-3-12(4-6-13)2-1-9-19-17(23)20-14-7-8-15-16(10-14)22-11-21-15/h3-8,10H,1-2,9,11H2,(H2,19,20,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea has a molecular weight of 348.86 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea is sourced from PubChem (CID 100672712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).