1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea

C15H21N3O3S — CID 71990219

IUPAC1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
SMILESCSC(C)(C)CNC(=O)NCCn1c(=O)oc2ccccc21
InChIInChI=1S/C15H21N3O3S/c1-15(2,22-3)10-17-13(19)16-8-9-18-11-6-4-5-7-12(11)21-14(18)20/h4-7H,8-10H2,1-3H3,(H2,16,17,19)
InChIKeyCUUHBAMFQPISTB-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.04
Rot. Bonds6

About 1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea

1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea (PubChem CID 71990219) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
PubChem CID71990219
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
SMILESCSC(C)(C)CNC(=O)NCCn1c(=O)oc2ccccc21
InChIInChI=1S/C15H21N3O3S/c1-15(2,22-3)10-17-13(19)16-8-9-18-11-6-4-5-7-12(11)21-14(18)20/h4-7H,8-10H2,1-3H3,(H2,16,17,19)
InChIKeyCUUHBAMFQPISTB-UHFFFAOYSA-N
XLogP2.04
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
CID 111506042
1-(3-ethyl-2-hydroxypentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
CID 111115241
1-[(1-hydroxycycloheptyl)methyl]-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
CID 111426876
N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823
3,5-dimethyl-N-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 95802914
2-methyl-3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 122001120
3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
CID 60765754
N-(2-aminoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 82344583
1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122001108
N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one
CID 106708351

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
The IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea (CID 71990219) is 1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea is CSC(C)(C)CNC(=O)NCCn1c(=O)oc2ccccc21.
What is the InChIKey of 1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
The InChIKey is CUUHBAMFQPISTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-15(2,22-3)10-17-13(19)16-8-9-18-11-6-4-5-7-12(11)21-14(18)20/h4-7H,8-10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea has a molecular weight of 323.42 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea is sourced from PubChem (CID 71990219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).