1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea

C14H12N4O3S — CID 71942654

IUPAC1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
SMILESO=C(NCc1cn2ccsc2n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N4O3S/c19-13(15-6-10-7-18-3-4-22-14(18)17-10)16-9-1-2-11-12(5-9)21-8-20-11/h1-5,7H,6,8H2,(H2,15,16,19)
InChIKeyHPSQZUTUPRNPEU-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.45
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea

1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea (PubChem CID 71942654) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
PubChem CID71942654
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
SMILESO=C(NCc1cn2ccsc2n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N4O3S/c19-13(15-6-10-7-18-3-4-22-14(18)17-10)16-9-1-2-11-12(5-9)21-8-20-11/h1-5,7H,6,8H2,(H2,15,16,19)
InChIKeyHPSQZUTUPRNPEU-UHFFFAOYSA-N
XLogP2.45
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)urea
CID 43936531
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 6031444
2-(1,3-benzodioxol-5-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
CID 71938461
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8817125
1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320950
1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352691
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea
CID 121196049
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-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122276988
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea (CID 71942654) is 1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea is O=C(NCc1cn2ccsc2n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea?
The InChIKey is HPSQZUTUPRNPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-13(15-6-10-7-18-3-4-22-14(18)17-10)16-9-1-2-11-12(5-9)21-8-20-11/h1-5,7H,6,8H2,(H2,15,16,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea has a molecular weight of 316.34 g/mol, XLogP of 2.45, 3 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-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea is sourced from PubChem (CID 71942654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).