1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea

C15H16N2O4S — CID 99981757

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
SMILESO=C(NCC[C@H](O)c1ccsc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O4S/c18-12(10-4-6-22-8-10)3-5-16-15(19)17-11-1-2-13-14(7-11)21-9-20-13/h1-2,4,6-8,12,18H,3,5,9H2,(H2,16,17,19)/t12-/m0/s1
InChIKeyREHFSAFZMXTDGY-LBPRGKRZSA-N
MW320.37 g/mol
LogP2.72
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea (PubChem CID 99981757) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
PubChem CID99981757
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
SMILESO=C(NCC[C@H](O)c1ccsc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O4S/c18-12(10-4-6-22-8-10)3-5-16-15(19)17-11-1-2-13-14(7-11)21-9-20-13/h1-2,4,6-8,12,18H,3,5,9H2,(H2,16,17,19)/t12-/m0/s1
InChIKeyREHFSAFZMXTDGY-LBPRGKRZSA-N
XLogP2.72
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981744
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295
1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea
CID 90584208
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 121132677
1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]urea
CID 122162659
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-tert-butylphenyl)urea
CID 121132692
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea
CID 99998137
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
CID 71804381
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 30267459
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea (CID 99981757) is 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea is O=C(NCC[C@H](O)c1ccsc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea?
The InChIKey is REHFSAFZMXTDGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-12(10-4-6-22-8-10)3-5-16-15(19)17-11-1-2-13-14(7-11)21-9-20-13/h1-2,4,6-8,12,18H,3,5,9H2,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea has a molecular weight of 320.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea is sourced from PubChem (CID 99981757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).