1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea

C14H15FN4O2S — CID 9278305

IUPAC1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea
SMILESCCc1noc(C)c1C(=O)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C14H15FN4O2S/c1-3-10-12(8(2)21-19-10)13(20)17-18-14(22)16-11-7-5-4-6-9(11)15/h4-7H,3H2,1-2H3,(H,17,20)(H2,16,18,22)
InChIKeyQBTFITCVFMDZTO-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.32
Rot. Bonds3

About 1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea

1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea (PubChem CID 9278305) has the molecular formula C14H15FN4O2S and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea
PubChem CID9278305
Molecular FormulaC14H15FN4O2S
Molecular Weight322.37 g/mol
Exact Mass322.09
IUPAC Name1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea
SMILESCCc1noc(C)c1C(=O)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C14H15FN4O2S/c1-3-10-12(8(2)21-19-10)13(20)17-18-14(22)16-11-7-5-4-6-9(11)15/h4-7H,3H2,1-2H3,(H,17,20)(H2,16,18,22)
InChIKeyQBTFITCVFMDZTO-UHFFFAOYSA-N
XLogP2.32
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea (CID 9278305) is 1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea is CCc1noc(C)c1C(=O)NNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea?
The InChIKey is QBTFITCVFMDZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2S/c1-3-10-12(8(2)21-19-10)13(20)17-18-14(22)16-11-7-5-4-6-9(11)15/h4-7H,3H2,1-2H3,(H,17,20)(H2,16,18,22).
What are the key properties of 1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea?
1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea has a molecular weight of 322.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 9278305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).