1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea

C13H12N2O3S — CID 970506

IUPAC1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H12N2O3S/c16-13(14-7-10-2-1-5-19-10)15-9-3-4-11-12(6-9)18-8-17-11/h1-6H,7-8H2,(H2,14,15,16)
InChIKeyUBUXAHQUMYABBQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.80
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea

1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 970506) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
PubChem CID970506
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H12N2O3S/c16-13(14-7-10-2-1-5-19-10)15-9-3-4-11-12(6-9)18-8-17-11/h1-6H,7-8H2,(H2,14,15,16)
InChIKeyUBUXAHQUMYABBQ-UHFFFAOYSA-N
XLogP2.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea
CID 121131938
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
CID 71942654
N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide
CID 3575801
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-2-thiophen-2-ylacetamide
CID 113036157
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516879
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34079769
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 16920266
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea (CID 970506) is 1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is UBUXAHQUMYABBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-13(14-7-10-2-1-5-19-10)15-9-3-4-11-12(6-9)18-8-17-11/h1-6H,7-8H2,(H2,14,15,16).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 276.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 970506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).