1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea

C19H19ClN4OS — CID 60580594

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea
SMILESO=C(NCCSc1ccc(Cl)cc1)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C19H19ClN4OS/c20-16-5-7-17(8-6-16)26-12-10-22-19(25)23-13-15-3-1-2-4-18(15)24-11-9-21-14-24/h1-9,11,14H,10,12-13H2,(H2,22,23,25)
InChIKeyHAIAUNPVMKHGCP-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.12
Rot. Bonds7

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea (PubChem CID 60580594) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea
PubChem CID60580594
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea
SMILESO=C(NCCSc1ccc(Cl)cc1)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C19H19ClN4OS/c20-16-5-7-17(8-6-16)26-12-10-22-19(25)23-13-15-3-1-2-4-18(15)24-11-9-21-14-24/h1-9,11,14H,10,12-13H2,(H2,22,23,25)
InChIKeyHAIAUNPVMKHGCP-UHFFFAOYSA-N
XLogP4.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.12
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-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea (CID 60580594) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea is O=C(NCCSc1ccc(Cl)cc1)NCc1ccccc1-n1ccnc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea?
The InChIKey is HAIAUNPVMKHGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c20-16-5-7-17(8-6-16)26-12-10-22-19(25)23-13-15-3-1-2-4-18(15)24-11-9-21-14-24/h1-9,11,14H,10,12-13H2,(H2,22,23,25).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea has a molecular weight of 386.91 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 60580594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).