1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea

C14H14N4OS — CID 47071984

IUPAC1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea
SMILESCN(Cc1csc2ccccc12)C(=O)Nc1cn[nH]c1
InChIInChI=1S/C14H14N4OS/c1-18(14(19)17-11-6-15-16-7-11)8-10-9-20-13-5-3-2-4-12(10)13/h2-7,9H,8H2,1H3,(H,15,16)(H,17,19)
InChIKeyKCGDJFOFVWRIFK-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.29
Rot. Bonds3

About 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea

1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea (PubChem CID 47071984) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea
PubChem CID47071984
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea
SMILESCN(Cc1csc2ccccc12)C(=O)Nc1cn[nH]c1
InChIInChI=1S/C14H14N4OS/c1-18(14(19)17-11-6-15-16-7-11)8-10-9-20-13-5-3-2-4-12(10)13/h2-7,9H,8H2,1H3,(H,15,16)(H,17,19)
InChIKeyKCGDJFOFVWRIFK-UHFFFAOYSA-N
XLogP3.29
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine
CID 166210882
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea
CID 112826081
methyl 5-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 48817604
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 112826095
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2-chlorophenyl)methyl]-1-methylurea
CID 112838134
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 47071993

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea (CID 47071984) is 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea is CN(Cc1csc2ccccc12)C(=O)Nc1cn[nH]c1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea?
The InChIKey is KCGDJFOFVWRIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-18(14(19)17-11-6-15-16-7-11)8-10-9-20-13-5-3-2-4-12(10)13/h2-7,9H,8H2,1H3,(H,15,16)(H,17,19).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea?
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea has a molecular weight of 286.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea is sourced from PubChem (CID 47071984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).