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

C11H17N3OS — CID 115192940

IUPAC1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea
SMILESCCSc1ccc(CCNC(=O)NN)cc1
InChIInChI=1S/C11H17N3OS/c1-2-16-10-5-3-9(4-6-10)7-8-13-11(15)14-12/h3-6H,2,7-8,12H2,1H3,(H2,13,14,15)
InChIKeyPEOJFOXOISKGAK-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.51
Rot. Bonds5

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

1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea (PubChem CID 115192940) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea
PubChem CID115192940
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea
SMILESCCSc1ccc(CCNC(=O)NN)cc1
InChIInChI=1S/C11H17N3OS/c1-2-16-10-5-3-9(4-6-10)7-8-13-11(15)14-12/h3-6H,2,7-8,12H2,1H3,(H2,13,14,15)
InChIKeyPEOJFOXOISKGAK-UHFFFAOYSA-N
XLogP1.51
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
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

N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662
N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide
CID 115175935
1-cyclopentyl-3-[2-(4-ethylsulfanylphenyl)ethyl]urea
CID 110776107
2-(ethylamino)-N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 115158053
N-[2-(4-ethylsulfanylphenyl)ethyl]cyclopropanecarboxamide
CID 110790666
1-amino-3-[2-(4-phenylphenyl)ethyl]urea
CID 115192894
3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
CID 115005515
N-[2-(4-ethylsulfanylphenyl)ethyl]pyridine-2-carboxamide
CID 110795974
methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate
CID 115232521
4-(4-ethylsulfanylphenyl)butan-2-one
CID 96657765
1-methyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 115169381
1-[2-(4-ethylsulfanylphenyl)ethyl]-1-methylurea
CID 115168679

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea?
The IUPAC name of 1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea (CID 115192940) is 1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea.
What is the SMILES notation for 1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea?
The canonical SMILES for 1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea is CCSc1ccc(CCNC(=O)NN)cc1.
What is the InChIKey of 1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea?
The InChIKey is PEOJFOXOISKGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-2-16-10-5-3-9(4-6-10)7-8-13-11(15)14-12/h3-6H,2,7-8,12H2,1H3,(H2,13,14,15).
What are the key properties of 1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea?
1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea has a molecular weight of 239.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea is sourced from PubChem (CID 115192940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).