1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea

C18H19N3O3S — CID 38167322

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H19N3O3S/c1-23-14-8-7-12(9-15(14)24-2)10-19-18(22)20-11-17-21-13-5-3-4-6-16(13)25-17/h3-9H,10-11H2,1-2H3,(H2,19,20,22)
InChIKeyILLFYMXIPNTINO-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.31
Rot. Bonds6

About 1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 38167322) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID38167322
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H19N3O3S/c1-23-14-8-7-12(9-15(14)24-2)10-19-18(22)20-11-17-21-13-5-3-4-6-16(13)25-17/h3-9H,10-11H2,1-2H3,(H2,19,20,22)
InChIKeyILLFYMXIPNTINO-UHFFFAOYSA-N
XLogP3.31
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55738595
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9337588
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-3-(methylsulfamoyl)benzamide
CID 18110845
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 38283573
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 17417504

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 38167322) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is ILLFYMXIPNTINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-23-14-8-7-12(9-15(14)24-2)10-19-18(22)20-11-17-21-13-5-3-4-6-16(13)25-17/h3-9H,10-11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 357.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 38167322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).