1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea

C18H20N2O4S — CID 133217140

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
SMILESCOc1ccccc1OCC(C)NC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O4S/c1-12(10-22-15-6-4-3-5-14(15)21-2)19-18(25)20-13-7-8-16-17(9-13)24-11-23-16/h3-9,12H,10-11H2,1-2H3,(H2,19,20,25)
InChIKeyUVLUTTCONZHGGH-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.18
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea (PubChem CID 133217140) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
PubChem CID133217140
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
SMILESCOc1ccccc1OCC(C)NC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O4S/c1-12(10-22-15-6-4-3-5-14(15)21-2)19-18(25)20-13-7-8-16-17(9-13)24-11-23-16/h3-9,12H,10-11H2,1-2H3,(H2,19,20,25)
InChIKeyUVLUTTCONZHGGH-UHFFFAOYSA-N
XLogP3.18
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.18
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-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706242
1-(3,4-dimethoxyphenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751257
1-[1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 133217120
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 100751024
1-(4-fluorophenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751303
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045
1-(3-chloro-4-fluorophenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751450
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100751248
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750376
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217145
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100751806
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708369

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea (CID 133217140) is 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea is COc1ccccc1OCC(C)NC(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea?
The InChIKey is UVLUTTCONZHGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-12(10-22-15-6-4-3-5-14(15)21-2)19-18(25)20-13-7-8-16-17(9-13)24-11-23-16/h3-9,12H,10-11H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea has a molecular weight of 360.44 g/mol, XLogP of 3.18, 6 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-(2-methoxyphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 133217140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).