1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea

C12H16N2O2S — CID 108895083

IUPAC1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
SMILESCSc1cccc(NC(=O)NCCC(C)=O)c1
InChIInChI=1S/C12H16N2O2S/c1-9(15)6-7-13-12(16)14-10-4-3-5-11(8-10)17-2/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16)
InChIKeyHBWVQBUMOPMWRW-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.51
Rot. Bonds5

About 1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea

1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea (PubChem CID 108895083) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
PubChem CID108895083
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
SMILESCSc1cccc(NC(=O)NCCC(C)=O)c1
InChIInChI=1S/C12H16N2O2S/c1-9(15)6-7-13-12(16)14-10-4-3-5-11(8-10)17-2/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16)
InChIKeyHBWVQBUMOPMWRW-UHFFFAOYSA-N
XLogP2.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
1-(3-hydroxyphenyl)-3-(3-oxobutyl)urea
CID 108894947
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
1-(3-bromophenyl)-3-(3-oxobutyl)urea
CID 108895170
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 104686088
2-chloro-N-[(3-methylsulfanylphenyl)carbamoyl]acetamide
CID 43145996
2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 113308072
1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
1-[2-(2-methoxyphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 17087569
3-(ethylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 62831539
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea (CID 108895083) is 1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea is CSc1cccc(NC(=O)NCCC(C)=O)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea?
The InChIKey is HBWVQBUMOPMWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9(15)6-7-13-12(16)14-10-4-3-5-11(8-10)17-2/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea?
1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea has a molecular weight of 252.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea is sourced from PubChem (CID 108895083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).