1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea

C18H20N4OS — CID 16608962

IUPAC1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESCc1ccsc1CN(C)C(=O)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H20N4OS/c1-14-8-9-24-17(14)13-21(2)18(23)19-10-15-11-20-22(12-15)16-6-4-3-5-7-16/h3-9,11-12H,10,13H2,1-2H3,(H,19,23)
InChIKeyWLSGKIIUVNYKBM-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.58
Rot. Bonds5

About 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea

1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea (PubChem CID 16608962) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
PubChem CID16608962
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESCc1ccsc1CN(C)C(=O)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H20N4OS/c1-14-8-9-24-17(14)13-21(2)18(23)19-10-15-11-20-22(12-15)16-6-4-3-5-7-16/h3-9,11-12H,10,13H2,1-2H3,(H,19,23)
InChIKeyWLSGKIIUVNYKBM-UHFFFAOYSA-N
XLogP3.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea (CID 16608962) is 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea is Cc1ccsc1CN(C)C(=O)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The InChIKey is WLSGKIIUVNYKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-14-8-9-24-17(14)13-21(2)18(23)19-10-15-11-20-22(12-15)16-6-4-3-5-7-16/h3-9,11-12H,10,13H2,1-2H3,(H,19,23).
What are the key properties of 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea has a molecular weight of 340.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 16608962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).