1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea

C17H17ClN2O2S — CID 8768401

IUPAC1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
SMILESS=C(NCCc1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O2S/c18-13-2-4-14(5-3-13)20-17(23)19-8-7-12-1-6-15-16(11-12)22-10-9-21-15/h1-6,11H,7-10H2,(H2,19,20,23)
InChIKeyIPTHICBTOGZVPQ-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea

1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea (PubChem CID 8768401) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
PubChem CID8768401
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
SMILESS=C(NCCc1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O2S/c18-13-2-4-14(5-3-13)20-17(23)19-8-7-12-1-6-15-16(11-12)22-10-9-21-15/h1-6,11H,7-10H2,(H2,19,20,23)
InChIKeyIPTHICBTOGZVPQ-UHFFFAOYSA-N
XLogP3.64
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 5224260
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 115570867
3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea
CID 8676775
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3523210
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-ethoxyphenyl)urea
CID 113217501
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
CID 9469212
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646
2-(2,5-dichlorophenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 24681127
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110370702
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 16591862

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea (CID 8768401) is 1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea is S=C(NCCc1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea?
The InChIKey is IPTHICBTOGZVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c18-13-2-4-14(5-3-13)20-17(23)19-8-7-12-1-6-15-16(11-12)22-10-9-21-15/h1-6,11H,7-10H2,(H2,19,20,23).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea?
1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea has a molecular weight of 348.86 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea is sourced from PubChem (CID 8768401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).