1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea

C17H17ClN2O2S — CID 8676137

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O2S/c1-11(13-3-2-4-14(18)8-13)20-17(23)19-9-12-5-6-15-16(7-12)22-10-21-15/h2-8,11H,9-10H2,1H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyUPBZRSLJWGHSMY-NSHDSACASA-N
MW348.86 g/mol
LogP3.79
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea (PubChem CID 8676137) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea
PubChem CID8676137
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O2S/c1-11(13-3-2-4-14(18)8-13)20-17(23)19-9-12-5-6-15-16(7-12)22-10-21-15/h2-8,11H,9-10H2,1H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyUPBZRSLJWGHSMY-NSHDSACASA-N
XLogP3.79
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 ≤ 53.79
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

2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 18144838
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 8531474
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea
CID 8669001
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(1R)-1-phenylethyl]thiourea
CID 9231864
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81363015
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
CID 9234168

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea (CID 8676137) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea is C[C@H](NC(=S)NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea?
The InChIKey is UPBZRSLJWGHSMY-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-11(13-3-2-4-14(18)8-13)20-17(23)19-9-12-5-6-15-16(7-12)22-10-21-15/h2-8,11H,9-10H2,1H3,(H2,19,20,23)/t11-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea has a molecular weight of 348.86 g/mol, XLogP of 3.79, 4 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-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 8676137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).