1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea

C12H11N3O3S — CID 17265962

IUPAC1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
SMILESCc1cc(NC(=S)Nc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C12H11N3O3S/c1-7-4-11(15-18-7)14-12(19)13-8-2-3-9-10(5-8)17-6-16-9/h2-5H,6H2,1H3,(H2,13,14,15,19)
InChIKeySDSCOCVJSYVJGT-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.52
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea (PubChem CID 17265962) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
PubChem CID17265962
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
SMILESCc1cc(NC(=S)Nc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C12H11N3O3S/c1-7-4-11(15-18-7)14-12(19)13-8-2-3-9-10(5-8)17-6-16-9/h2-5H,6H2,1H3,(H2,13,14,15,19)
InChIKeySDSCOCVJSYVJGT-UHFFFAOYSA-N
XLogP2.52
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109050216
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
CID 970340
N-(1,3-benzodioxol-5-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 4078365
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 40791076
1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365169
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176932
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540413
2-[acetyl-(5-methyl-1,2-oxazol-3-yl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113181908
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea
CID 19686943

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea (CID 17265962) is 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea is Cc1cc(NC(=S)Nc2ccc3c(c2)OCO3)no1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea?
The InChIKey is SDSCOCVJSYVJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7-4-11(15-18-7)14-12(19)13-8-2-3-9-10(5-8)17-6-16-9/h2-5H,6H2,1H3,(H2,13,14,15,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea has a molecular weight of 277.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea is sourced from PubChem (CID 17265962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).