1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea

C11H11N3O2S — CID 19686853

IUPAC1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccon2)cc1
InChIInChI=1S/C11H11N3O2S/c1-15-9-4-2-8(3-5-9)12-11(17)13-10-6-7-16-14-10/h2-7H,1H3,(H2,12,13,14,17)
InChIKeyMCISUFLGBUACES-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.49
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea

1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea (PubChem CID 19686853) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea
PubChem CID19686853
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccon2)cc1
InChIInChI=1S/C11H11N3O2S/c1-15-9-4-2-8(3-5-9)12-11(17)13-10-6-7-16-14-10/h2-7H,1H3,(H2,12,13,14,17)
InChIKeyMCISUFLGBUACES-UHFFFAOYSA-N
XLogP2.49
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea
CID 19686879
1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea
CID 139202532
N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine
CID 82671591
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide
CID 21427843
methyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate
CID 108811946
1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)thiourea
CID 17112503
1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea
CID 2488329
methyl 2-(1,2-oxazol-3-ylamino)-2-oxoacetate
CID 112617179

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea (CID 19686853) is 1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea is COc1ccc(NC(=S)Nc2ccon2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea?
The InChIKey is MCISUFLGBUACES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-15-9-4-2-8(3-5-9)12-11(17)13-10-6-7-16-14-10/h2-7H,1H3,(H2,12,13,14,17).
What are the key properties of 1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea?
1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea has a molecular weight of 249.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea is sourced from PubChem (CID 19686853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).