3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

C17H24N4OS — CID 56825761

IUPAC3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCCSc1ccc(C(C)NC(=O)N(C)Cc2cnn(C)c2)cc1
InChIInChI=1S/C17H24N4OS/c1-5-23-16-8-6-15(7-9-16)13(2)19-17(22)20(3)11-14-10-18-21(4)12-14/h6-10,12-13H,5,11H2,1-4H3,(H,19,22)
InChIKeyYRZNSYVOHHKRQR-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.43
Rot. Bonds6

About 3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 56825761) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID56825761
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCCSc1ccc(C(C)NC(=O)N(C)Cc2cnn(C)c2)cc1
InChIInChI=1S/C17H24N4OS/c1-5-23-16-8-6-15(7-9-16)13(2)19-17(22)20(3)11-14-10-18-21(4)12-14/h6-10,12-13H,5,11H2,1-4H3,(H,19,22)
InChIKeyYRZNSYVOHHKRQR-UHFFFAOYSA-N
XLogP3.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(1R)-2-methyl-1-phenylpropyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 30302557
3-[1-(2-methoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 75459929
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1R)-2-methyl-1-thiophen-2-ylpropyl]urea
CID 95129803
1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 126444909
3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 61439818
(2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61439965
3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 111456188
1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 126450017
1-[1-(4-ethylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)urea
CID 86987830
N-ethyl-1-(4-ethylsulfanylphenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 106849241
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
N-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 51266478

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (CID 56825761) is 3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is CCSc1ccc(C(C)NC(=O)N(C)Cc2cnn(C)c2)cc1.
What is the InChIKey of 3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is YRZNSYVOHHKRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-5-23-16-8-6-15(7-9-16)13(2)19-17(22)20(3)11-14-10-18-21(4)12-14/h6-10,12-13H,5,11H2,1-4H3,(H,19,22).
What are the key properties of 3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 332.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 56825761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).