1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea

C21H28N4OS — CID 2968707

IUPAC1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(SC)cc3)cc2)CC1
InChIInChI=1S/C21H28N4OS/c1-3-24-12-14-25(15-13-24)16-17-4-6-18(7-5-17)22-21(26)23-19-8-10-20(27-2)11-9-19/h4-11H,3,12-16H2,1-2H3,(H2,22,23,26)
InChIKeyZJFSABJXHDOCEH-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.19
Rot. Bonds6

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea

1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 2968707) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID2968707
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(SC)cc3)cc2)CC1
InChIInChI=1S/C21H28N4OS/c1-3-24-12-14-25(15-13-24)16-17-4-6-18(7-5-17)22-21(26)23-19-8-10-20(27-2)11-9-19/h4-11H,3,12-16H2,1-2H3,(H2,22,23,26)
InChIKeyZJFSABJXHDOCEH-UHFFFAOYSA-N
XLogP4.19
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(Methylsulfonyl)phenyl)-3-p-tolylurea
CID 44447102
N-benzyl-N'-[4-(methylthio)phenyl]urea
CID 2822858
N-{2-[4-(4-ethylphenyl)-1-piperazinyl]ethyl}-N'-phenylurea
CID 1256791
N-cyclohexyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 6469954
1-[3-[4-(2-Fluorophenyl)-1-piperazinyl]propyl]-3-[4-(methylthio)phenyl]urea
CID 3242768
1-[4-[(4-Ethylpiperazin-1-yl)methyl]phenyl]-3-phenylurea
CID 5307426
N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-[4-(methylthio)phenyl]urea
CID 6621533
1-(4-(4-Isopropylpiperazin-1-ylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24895839
3-Methyl-6-[(methyl-methylimino-phenyl-lambda6-sulfanylidene)amino]-1,4-dihydroquinazolin-2-one
CID 156344346
6-[(Imino-methyl-phenyl-lambda6-sulfanylidene)amino]-3-methyl-1,4-dihydroquinazolin-2-one
CID 156344352
1-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-3-thiophen-2-ylurea
CID 3240500
1-[5-(Diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea
CID 4827293

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea (CID 2968707) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea is CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(SC)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is ZJFSABJXHDOCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-3-24-12-14-25(15-13-24)16-17-4-6-18(7-5-17)22-21(26)23-19-8-10-20(27-2)11-9-19/h4-11H,3,12-16H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea?
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 384.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 2968707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).