1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea

C12H13N3O2S — CID 19686879

IUPAC1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)Nc1ccon1
InChIInChI=1S/C12H13N3O2S/c1-8-3-4-10(16-2)9(7-8)13-12(18)14-11-5-6-17-15-11/h3-7H,1-2H3,(H2,13,14,15,18)
InChIKeyNCBRMNRJOMMLKK-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.80
Rot. Bonds3

About 1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea

1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea (PubChem CID 19686879) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea
PubChem CID19686879
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)Nc1ccon1
InChIInChI=1S/C12H13N3O2S/c1-8-3-4-10(16-2)9(7-8)13-12(18)14-11-5-6-17-15-11/h3-7H,1-2H3,(H2,13,14,15,18)
InChIKeyNCBRMNRJOMMLKK-UHFFFAOYSA-N
XLogP2.80
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.80
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-(2-methoxy-5-methylphenyl)-3-pyridin-3-ylthiourea
CID 17264293
1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea
CID 19686853
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
1-(2-methoxy-5-methylphenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 17299667
1,3-bis(2-methoxy-4-methylphenyl)thiourea
CID 17370539
1-(2-methoxy-5-methylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686414
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-(2,3-dichlorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 971408
N-[(2-methoxy-5-methylphenyl)carbamothioylamino]formamide
CID 17370960
1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 3249140
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea (CID 19686879) is 1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea is COc1ccc(C)cc1NC(=S)Nc1ccon1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea?
The InChIKey is NCBRMNRJOMMLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-3-4-10(16-2)9(7-8)13-12(18)14-11-5-6-17-15-11/h3-7H,1-2H3,(H2,13,14,15,18).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea?
1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea has a molecular weight of 263.32 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-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea is sourced from PubChem (CID 19686879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).