1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea

C18H20N2O5S — CID 6975982

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea
SMILESCOc1ccc(OC[C@@H](O)CNC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O5S/c1-22-14-3-5-15(6-4-14)23-10-13(21)9-19-18(26)20-12-2-7-16-17(8-12)25-11-24-16/h2-8,13,21H,9-11H2,1H3,(H2,19,20,26)/t13-/m0/s1
InChIKeyONWLNILXDLFYTN-ZDUSSCGKSA-N
MW376.43 g/mol
LogP2.15
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea (PubChem CID 6975982) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea
PubChem CID6975982
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea
SMILESCOc1ccc(OC[C@@H](O)CNC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O5S/c1-22-14-3-5-15(6-4-14)23-10-13(21)9-19-18(26)20-12-2-7-16-17(8-12)25-11-24-16/h2-8,13,21H,9-11H2,1H3,(H2,19,20,26)/t13-/m0/s1
InChIKeyONWLNILXDLFYTN-ZDUSSCGKSA-N
XLogP2.15
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 18667766
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941
1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea
CID 51102218
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 17375546
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217140
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea (CID 6975982) is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea is COc1ccc(OC[C@@H](O)CNC(=S)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea?
The InChIKey is ONWLNILXDLFYTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-22-14-3-5-15(6-4-14)23-10-13(21)9-19-18(26)20-12-2-7-16-17(8-12)25-11-24-16/h2-8,13,21H,9-11H2,1H3,(H2,19,20,26)/t13-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea has a molecular weight of 376.43 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea is sourced from PubChem (CID 6975982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).