1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea

C17H24N4OS — CID 97317498

IUPAC1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea
SMILESCSC[C@@H](NC(=O)NCCCn1ccnc1C)c1ccccc1
InChIInChI=1S/C17H24N4OS/c1-14-18-10-12-21(14)11-6-9-19-17(22)20-16(13-23-2)15-7-4-3-5-8-15/h3-5,7-8,10,12,16H,6,9,11,13H2,1-2H3,(H2,19,20,22)/t16-/m1/s1
InChIKeySOAGXXJGUZOULN-MRXNPFEDSA-N
MW332.47 g/mol
LogP2.99
Rot. Bonds8

About 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea

1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea (PubChem CID 97317498) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea
PubChem CID97317498
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea
SMILESCSC[C@@H](NC(=O)NCCCn1ccnc1C)c1ccccc1
InChIInChI=1S/C17H24N4OS/c1-14-18-10-12-21(14)11-6-9-19-17(22)20-16(13-23-2)15-7-4-3-5-8-15/h3-5,7-8,10,12,16H,6,9,11,13H2,1-2H3,(H2,19,20,22)/t16-/m1/s1
InChIKeySOAGXXJGUZOULN-MRXNPFEDSA-N
XLogP2.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea?
The IUPAC name of 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea (CID 97317498) is 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea is CSC[C@@H](NC(=O)NCCCn1ccnc1C)c1ccccc1.
What is the InChIKey of 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea?
The InChIKey is SOAGXXJGUZOULN-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-14-18-10-12-21(14)11-6-9-19-17(22)20-16(13-23-2)15-7-4-3-5-8-15/h3-5,7-8,10,12,16H,6,9,11,13H2,1-2H3,(H2,19,20,22)/t16-/m1/s1.
What are the key properties of 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea?
1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea has a molecular weight of 332.47 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea is sourced from PubChem (CID 97317498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).