1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea

C17H14N4O3S — CID 122276988

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
SMILESO=C(NCc1nccnc1-c1ccsc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O3S/c22-17(21-12-1-2-14-15(7-12)24-10-23-14)20-8-13-16(19-5-4-18-13)11-3-6-25-9-11/h1-7,9H,8,10H2,(H2,20,21,22)
InChIKeyQRBRJPMICRSRDX-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.26
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea (PubChem CID 122276988) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
PubChem CID122276988
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
SMILESO=C(NCc1nccnc1-c1ccsc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O3S/c22-17(21-12-1-2-14-15(7-12)24-10-23-14)20-8-13-16(19-5-4-18-13)11-3-6-25-9-11/h1-7,9H,8,10H2,(H2,20,21,22)
InChIKeyQRBRJPMICRSRDX-UHFFFAOYSA-N
XLogP3.26
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea with MolForge

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Related Compounds

1-quinolin-6-yl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122276944
1-(4-butoxyphenyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122162318
1-propyl-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122276968
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295
1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
CID 71942654
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981757
1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea
CID 90584208
1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]urea
CID 122162659
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea
CID 71808368
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea (CID 122276988) is 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea is O=C(NCc1nccnc1-c1ccsc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
The InChIKey is QRBRJPMICRSRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-17(21-12-1-2-14-15(7-12)24-10-23-14)20-8-13-16(19-5-4-18-13)11-3-6-25-9-11/h1-7,9H,8,10H2,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea has a molecular weight of 354.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea is sourced from PubChem (CID 122276988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).