1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea

C22H34N4OS — CID 46023361

IUPAC1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea
SMILESCCNC(=S)N(CCC(C)C)Cc1c(-c2ccccc2)noc1N(CC)CC
InChIInChI=1S/C22H34N4OS/c1-6-23-22(28)26(15-14-17(4)5)16-19-20(18-12-10-9-11-13-18)24-27-21(19)25(7-2)8-3/h9-13,17H,6-8,14-16H2,1-5H3,(H,23,28)
InChIKeyMHVSZKIGBYRLQA-UHFFFAOYSA-N
MW402.61 g/mol
LogP4.93
Rot. Bonds10

About 1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea

1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea (PubChem CID 46023361) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is 1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea
PubChem CID46023361
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea
SMILESCCNC(=S)N(CCC(C)C)Cc1c(-c2ccccc2)noc1N(CC)CC
InChIInChI=1S/C22H34N4OS/c1-6-23-22(28)26(15-14-17(4)5)16-19-20(18-12-10-9-11-13-18)24-27-21(19)25(7-2)8-3/h9-13,17H,6-8,14-16H2,1-5H3,(H,23,28)
InChIKeyMHVSZKIGBYRLQA-UHFFFAOYSA-N
XLogP4.93
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea?
The IUPAC name of 1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea (CID 46023361) is 1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea is CCNC(=S)N(CCC(C)C)Cc1c(-c2ccccc2)noc1N(CC)CC.
What is the InChIKey of 1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea?
The InChIKey is MHVSZKIGBYRLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-6-23-22(28)26(15-14-17(4)5)16-19-20(18-12-10-9-11-13-18)24-27-21(19)25(7-2)8-3/h9-13,17H,6-8,14-16H2,1-5H3,(H,23,28).
What are the key properties of 1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea?
1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea has a molecular weight of 402.61 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea is sourced from PubChem (CID 46023361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).