1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea

C19H22N4OS — CID 55575061

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea
SMILESCN(CCCNC(=O)NCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H22N4OS/c1-23(15-8-3-2-4-9-15)13-7-12-20-19(24)21-14-18-22-16-10-5-6-11-17(16)25-18/h2-6,8-11H,7,12-14H2,1H3,(H2,20,21,24)
InChIKeyARYJEGKZYXYQMV-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.62
Rot. Bonds7

About 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea (PubChem CID 55575061) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea
PubChem CID55575061
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea
SMILESCN(CCCNC(=O)NCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H22N4OS/c1-23(15-8-3-2-4-9-15)13-7-12-20-19(24)21-14-18-22-16-10-5-6-11-17(16)25-18/h2-6,8-11H,7,12-14H2,1H3,(H2,20,21,24)
InChIKeyARYJEGKZYXYQMV-UHFFFAOYSA-N
XLogP3.62
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea
CID 55575451
1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 36900446
4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide
CID 41278298
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 47015050
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
CID 83120994
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea (CID 55575061) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea is CN(CCCNC(=O)NCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea?
The InChIKey is ARYJEGKZYXYQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-23(15-8-3-2-4-9-15)13-7-12-20-19(24)21-14-18-22-16-10-5-6-11-17(16)25-18/h2-6,8-11H,7,12-14H2,1H3,(H2,20,21,24).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea has a molecular weight of 354.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea is sourced from PubChem (CID 55575061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).