3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea

C11H17N3OS — CID 115193067

IUPAC3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea
SMILESCSc1ccc(CCN(C)C(=O)NN)cc1
InChIInChI=1S/C11H17N3OS/c1-14(11(15)13-12)8-7-9-3-5-10(16-2)6-4-9/h3-6H,7-8,12H2,1-2H3,(H,13,15)
InChIKeyAHKFTXFOURFPND-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.47
Rot. Bonds4

About 3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea

3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea (PubChem CID 115193067) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea
PubChem CID115193067
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea
SMILESCSc1ccc(CCN(C)C(=O)NN)cc1
InChIInChI=1S/C11H17N3OS/c1-14(11(15)13-12)8-7-9-3-5-10(16-2)6-4-9/h3-6H,7-8,12H2,1-2H3,(H,13,15)
InChIKeyAHKFTXFOURFPND-UHFFFAOYSA-N
XLogP1.47
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide
CID 115176052
3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea
CID 115193085
1-[2-(4-ethylsulfanylphenyl)ethyl]-1-methylurea
CID 115168679
4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol
CID 115217902
3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea
CID 115193077
1,3-dimethyl-1-[2-(4-propylphenyl)ethyl]urea
CID 115169449
N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine
CID 57188233
1-[2-(4-ethylphenyl)ethyl]-1-methylurea
CID 115168590
3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea
CID 115193053
N-hydroxy-3-(4-methylsulfanylphenyl)propanamide
CID 59191041
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea?
The IUPAC name of 3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea (CID 115193067) is 3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea.
What is the SMILES notation for 3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea?
The canonical SMILES for 3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea is CSc1ccc(CCN(C)C(=O)NN)cc1.
What is the InChIKey of 3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea?
The InChIKey is AHKFTXFOURFPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-14(11(15)13-12)8-7-9-3-5-10(16-2)6-4-9/h3-6H,7-8,12H2,1-2H3,(H,13,15).
What are the key properties of 3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea?
3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea has a molecular weight of 239.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea is sourced from PubChem (CID 115193067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).