2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea

C16H23N5O3S — CID 144843382

IUPAC2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea
SMILESCC(c1ccc(S(C)(=O)=O)cc1)n1cncc1CNCCNC(N)=O
InChIInChI=1S/C16H23N5O3S/c1-12(13-3-5-15(6-4-13)25(2,23)24)21-11-19-10-14(21)9-18-7-8-20-16(17)22/h3-6,10-12,18H,7-9H2,1-2H3,(H3,17,20,22)
InChIKeyXKQWLKFXFVTLSD-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.65
Rot. Bonds8

About 2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea

2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea (PubChem CID 144843382) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea.

Molecular Properties

Compound Name2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea
PubChem CID144843382
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea
SMILESCC(c1ccc(S(C)(=O)=O)cc1)n1cncc1CNCCNC(N)=O
InChIInChI=1S/C16H23N5O3S/c1-12(13-3-5-15(6-4-13)25(2,23)24)21-11-19-10-14(21)9-18-7-8-20-16(17)22/h3-6,10-12,18H,7-9H2,1-2H3,(H3,17,20,22)
InChIKeyXKQWLKFXFVTLSD-UHFFFAOYSA-N
XLogP0.65
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea?
The IUPAC name of 2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea (CID 144843382) is 2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea.
What is the SMILES notation for 2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea?
The canonical SMILES for 2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea is CC(c1ccc(S(C)(=O)=O)cc1)n1cncc1CNCCNC(N)=O.
What is the InChIKey of 2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea?
The InChIKey is XKQWLKFXFVTLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-12(13-3-5-15(6-4-13)25(2,23)24)21-11-19-10-14(21)9-18-7-8-20-16(17)22/h3-6,10-12,18H,7-9H2,1-2H3,(H3,17,20,22).
What are the key properties of 2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea?
2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea has a molecular weight of 365.46 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-methylsulfonylphenyl)ethyl]imidazol-4-yl]methylamino]ethylurea is sourced from PubChem (CID 144843382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).