1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea

C19H19N3OS — CID 86987424

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
SMILESCN(Cc1nc2ccccc2s1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H19N3OS/c1-22(12-18-21-16-7-2-3-8-17(16)24-18)19(23)20-15-10-9-13-5-4-6-14(13)11-15/h2-3,7-11H,4-6,12H2,1H3,(H,20,23)
InChIKeySCKFAWUYQSUACW-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.45
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea

1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea (PubChem CID 86987424) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
PubChem CID86987424
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
SMILESCN(Cc1nc2ccccc2s1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H19N3OS/c1-22(12-18-21-16-7-2-3-8-17(16)24-18)19(23)20-15-10-9-13-5-4-6-14(13)11-15/h2-3,7-11H,4-6,12H2,1H3,(H,20,23)
InChIKeySCKFAWUYQSUACW-UHFFFAOYSA-N
XLogP4.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea
CID 78874737
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825489
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318483
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318484
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 47148467
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2570567
3-(2,3-dihydro-1H-inden-5-yl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
CID 154772959
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea
CID 72936354

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea (CID 86987424) is 1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea is CN(Cc1nc2ccccc2s1)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea?
The InChIKey is SCKFAWUYQSUACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-22(12-18-21-16-7-2-3-8-17(16)24-18)19(23)20-15-10-9-13-5-4-6-14(13)11-15/h2-3,7-11H,4-6,12H2,1H3,(H,20,23).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea?
1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea has a molecular weight of 337.45 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea is sourced from PubChem (CID 86987424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).