1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea

C15H21N5O3S — CID 59057856

IUPAC1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea
SMILESCSc1noc(NNC(=O)NCCCOc2ccc(C)cc2C)n1
InChIInChI=1S/C15H21N5O3S/c1-10-5-6-12(11(2)9-10)22-8-4-7-16-13(21)18-19-14-17-15(24-3)20-23-14/h5-6,9H,4,7-8H2,1-3H3,(H2,16,18,21)(H,17,19,20)
InChIKeyZPSATFMPGZSHIX-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.50
Rot. Bonds8

About 1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea

1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea (PubChem CID 59057856) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea.

Molecular Properties

Compound Name1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea
PubChem CID59057856
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea
SMILESCSc1noc(NNC(=O)NCCCOc2ccc(C)cc2C)n1
InChIInChI=1S/C15H21N5O3S/c1-10-5-6-12(11(2)9-10)22-8-4-7-16-13(21)18-19-14-17-15(24-3)20-23-14/h5-6,9H,4,7-8H2,1-3H3,(H2,16,18,21)(H,17,19,20)
InChIKeyZPSATFMPGZSHIX-UHFFFAOYSA-N
XLogP2.50
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]urea
CID 18716817
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea
CID 18716911
1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea
CID 54352577
1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973665
1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
2-[2-(2,4-dimethylphenoxy)ethylamino]acetic acid
CID 94684404
1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870596
1-[2-(2,4-dimethylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 112973612
2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 22895447

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea?
The IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea (CID 59057856) is 1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea.
What is the SMILES notation for 1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea?
The canonical SMILES for 1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea is CSc1noc(NNC(=O)NCCCOc2ccc(C)cc2C)n1.
What is the InChIKey of 1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea?
The InChIKey is ZPSATFMPGZSHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-10-5-6-12(11(2)9-10)22-8-4-7-16-13(21)18-19-14-17-15(24-3)20-23-14/h5-6,9H,4,7-8H2,1-3H3,(H2,16,18,21)(H,17,19,20).
What are the key properties of 1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea?
1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea has a molecular weight of 351.43 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea is sourced from PubChem (CID 59057856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).