1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

C17H24N4O2S — CID 51099727

IUPAC1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCOc1cc(CN(C)C(=O)NCCc2cnn(C)c2)ccc1SC
InChIInChI=1S/C17H24N4O2S/c1-20(11-13-5-6-16(24-4)15(9-13)23-3)17(22)18-8-7-14-10-19-21(2)12-14/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,18,22)
InChIKeyIIBQUDSQDCRSTM-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.53
Rot. Bonds7

About 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 51099727) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID51099727
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCOc1cc(CN(C)C(=O)NCCc2cnn(C)c2)ccc1SC
InChIInChI=1S/C17H24N4O2S/c1-20(11-13-5-6-16(24-4)15(9-13)23-3)17(22)18-8-7-14-10-19-21(2)12-14/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,18,22)
InChIKeyIIBQUDSQDCRSTM-UHFFFAOYSA-N
XLogP2.53
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 86912624
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-pyridin-2-ylethyl)urea
CID 47128145
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 16573334
3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea
CID 86871289
3-[1-(2-methoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 75459929
4-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzamide
CID 60605651
(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119309860
2-(cyclopropylmethylamino)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119759990
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51084790
2-amino-6-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 81420546
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111215277
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119309836

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (CID 51099727) is 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is COc1cc(CN(C)C(=O)NCCc2cnn(C)c2)ccc1SC.
What is the InChIKey of 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is IIBQUDSQDCRSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-20(11-13-5-6-16(24-4)15(9-13)23-3)17(22)18-8-7-14-10-19-21(2)12-14/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,18,22).
What are the key properties of 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 348.47 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 51099727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).