1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea

C12H25N3O3S — CID 95635035

IUPAC1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea
SMILESCCS(=O)(=O)NCCCNC(=O)N(C)[C@@H](C)C1CC1
InChIInChI=1S/C12H25N3O3S/c1-4-19(17,18)14-9-5-8-13-12(16)15(3)10(2)11-6-7-11/h10-11,14H,4-9H2,1-3H3,(H,13,16)/t10-/m0/s1
InChIKeyQOGKACLEFUKUCX-JTQLQIEISA-N
MW291.42 g/mol
LogP0.76
Rot. Bonds8

About 1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea

1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea (PubChem CID 95635035) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea
PubChem CID95635035
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea
SMILESCCS(=O)(=O)NCCCNC(=O)N(C)[C@@H](C)C1CC1
InChIInChI=1S/C12H25N3O3S/c1-4-19(17,18)14-9-5-8-13-12(16)15(3)10(2)11-6-7-11/h10-11,14H,4-9H2,1-3H3,(H,13,16)/t10-/m0/s1
InChIKeyQOGKACLEFUKUCX-JTQLQIEISA-N
XLogP0.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea?
The IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea (CID 95635035) is 1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea.
What is the SMILES notation for 1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea?
The canonical SMILES for 1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea is CCS(=O)(=O)NCCCNC(=O)N(C)[C@@H](C)C1CC1.
What is the InChIKey of 1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea?
The InChIKey is QOGKACLEFUKUCX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-4-19(17,18)14-9-5-8-13-12(16)15(3)10(2)11-6-7-11/h10-11,14H,4-9H2,1-3H3,(H,13,16)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea?
1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea has a molecular weight of 291.42 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea is sourced from PubChem (CID 95635035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).