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

C18H20N2O4S2 — CID 133216677

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1ccc2c(c1)OCO2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H20N2O4S2/c1-3-15(12-4-7-14(8-5-12)26(2,21)22)20-18(25)19-13-6-9-16-17(10-13)24-11-23-16/h4-10,15H,3,11H2,1-2H3,(H2,19,20,25)
InChIKeyJYZOKKRVRNTHKG-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.26
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea (PubChem CID 133216677) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
PubChem CID133216677
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1ccc2c(c1)OCO2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H20N2O4S2/c1-3-15(12-4-7-14(8-5-12)26(2,21)22)20-18(25)19-13-6-9-16-17(10-13)24-11-23-16/h4-10,15H,3,11H2,1-2H3,(H2,19,20,25)
InChIKeyJYZOKKRVRNTHKG-UHFFFAOYSA-N
XLogP3.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100735434
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216656
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
CID 100735961
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 133216709
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100733980
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675076
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea (CID 133216677) is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea is CCC(NC(=S)Nc1ccc2c(c1)OCO2)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
The InChIKey is JYZOKKRVRNTHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-3-15(12-4-7-14(8-5-12)26(2,21)22)20-18(25)19-13-6-9-16-17(10-13)24-11-23-16/h4-10,15H,3,11H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea has a molecular weight of 392.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea is sourced from PubChem (CID 133216677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).