3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea

C16H19N5OS — CID 75425910

IUPAC3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
SMILESCN(CCn1cnnc1)C(=O)NCCc1csc2ccccc12
InChIInChI=1S/C16H19N5OS/c1-20(8-9-21-11-18-19-12-21)16(22)17-7-6-13-10-23-15-5-3-2-4-14(13)15/h2-5,10-12H,6-9H2,1H3,(H,17,22)
InChIKeyOZDMAZVHDBBCNQ-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.38
Rot. Bonds6

About 3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea

3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea (PubChem CID 75425910) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
PubChem CID75425910
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
SMILESCN(CCn1cnnc1)C(=O)NCCc1csc2ccccc12
InChIInChI=1S/C16H19N5OS/c1-20(8-9-21-11-18-19-12-21)16(22)17-7-6-13-10-23-15-5-3-2-4-14(13)15/h2-5,10-12H,6-9H2,1H3,(H,17,22)
InChIKeyOZDMAZVHDBBCNQ-UHFFFAOYSA-N
XLogP2.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2-chlorophenyl)methyl]-1-methylurea
CID 112838134
3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea
CID 97061097
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
N-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 112836983
N-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 112836932
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxybenzamide;methane
CID 161370454
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide
CID 115172721
methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569
N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 112836964

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The IUPAC name of 3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea (CID 75425910) is 3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea.
What is the SMILES notation for 3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The canonical SMILES for 3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea is CN(CCn1cnnc1)C(=O)NCCc1csc2ccccc12.
What is the InChIKey of 3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The InChIKey is OZDMAZVHDBBCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-20(8-9-21-11-18-19-12-21)16(22)17-7-6-13-10-23-15-5-3-2-4-14(13)15/h2-5,10-12H,6-9H2,1H3,(H,17,22).
What are the key properties of 3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea has a molecular weight of 329.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea is sourced from PubChem (CID 75425910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).