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

C20H24N4OS — CID 55575451

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea
SMILESCCN(CCCNC(=O)NCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H24N4OS/c1-2-24(16-9-4-3-5-10-16)14-8-13-21-20(25)22-15-19-23-17-11-6-7-12-18(17)26-19/h3-7,9-12H,2,8,13-15H2,1H3,(H2,21,22,25)
InChIKeyHBFQUFKJTRRQNM-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.01
Rot. Bonds8

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

1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea (PubChem CID 55575451) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea
PubChem CID55575451
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea
SMILESCCN(CCCNC(=O)NCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H24N4OS/c1-2-24(16-9-4-3-5-10-16)14-8-13-21-20(25)22-15-19-23-17-11-6-7-12-18(17)26-19/h3-7,9-12H,2,8,13-15H2,1H3,(H2,21,22,25)
InChIKeyHBFQUFKJTRRQNM-UHFFFAOYSA-N
XLogP4.01
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.01
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-methylanilino)propyl]urea
CID 55575061
4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide
CID 41278298
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
3-(N-ethylanilino)propylurea
CID 112708177
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
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
N-(1,3-benzothiazol-2-ylmethyl)-3-[ethyl(phenyl)sulfamoyl]benzamide
CID 38136843
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785
N-(1,3-benzothiazol-2-ylmethyl)-4-(diethylamino)-N-methylbenzamide
CID 55389866

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea (CID 55575451) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea is CCN(CCCNC(=O)NCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea?
The InChIKey is HBFQUFKJTRRQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-2-24(16-9-4-3-5-10-16)14-8-13-21-20(25)22-15-19-23-17-11-6-7-12-18(17)26-19/h3-7,9-12H,2,8,13-15H2,1H3,(H2,21,22,25).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea has a molecular weight of 368.51 g/mol, XLogP of 4.01, 8 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-ethylanilino)propyl]urea is sourced from PubChem (CID 55575451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).