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

C14H15ClN4O2S — CID 9317348

IUPAC1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea
SMILESCCc1noc(C)c1C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O2S/c1-3-11-12(8(2)21-19-11)13(20)17-18-14(22)16-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3,(H,17,20)(H2,16,18,22)
InChIKeyMREMGQDFOQYSCU-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.83
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea (PubChem CID 9317348) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea
PubChem CID9317348
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC Name1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea
SMILESCCc1noc(C)c1C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O2S/c1-3-11-12(8(2)21-19-11)13(20)17-18-14(22)16-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3,(H,17,20)(H2,16,18,22)
InChIKeyMREMGQDFOQYSCU-UHFFFAOYSA-N
XLogP2.83
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.83
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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Related Compounds

1-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-(2-fluorophenyl)thiourea
CID 9278305
3-ethyl-N-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 9040097
N-(3-chloro-4-methylphenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 9068463
N-(5-chloro-2-methylphenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 17174120
3-ethyl-5-methyl-N-[4-(methylcarbamoyl)phenyl]-1,2-oxazole-4-carboxamide
CID 9158633
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 8896388
3-ethyl-5-methyl-N-[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]phenyl]-1,2-oxazole-4-carboxamide
CID 51125656
N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 18274326
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 17174025
N-(2-carbamoylphenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 17174299
N-(2,3-dichlorophenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 17173585
3-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 30790659

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea (CID 9317348) is 1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea is CCc1noc(C)c1C(=O)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea?
The InChIKey is MREMGQDFOQYSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c1-3-11-12(8(2)21-19-11)13(20)17-18-14(22)16-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3,(H,17,20)(H2,16,18,22).
What are the key properties of 1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea?
1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea has a molecular weight of 338.82 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]thiourea is sourced from PubChem (CID 9317348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).