1-(1,3-benzothiazol-2-yl)-3-octylurea

C16H23N3OS — CID 5018517

IUPAC1-(1,3-benzothiazol-2-yl)-3-octylurea
SMILESCCCCCCCCNC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H23N3OS/c1-2-3-4-5-6-9-12-17-15(20)19-16-18-13-10-7-8-11-14(13)21-16/h7-8,10-11H,2-6,9,12H2,1H3,(H2,17,18,19,20)
InChIKeyOHDYKZBJCZTDGZ-UHFFFAOYSA-N
MW305.45 g/mol
LogP4.78
Rot. Bonds8

About 1-(1,3-benzothiazol-2-yl)-3-octylurea

1-(1,3-benzothiazol-2-yl)-3-octylurea (PubChem CID 5018517) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-octylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-octylurea
PubChem CID5018517
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-octylurea
SMILESCCCCCCCCNC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H23N3OS/c1-2-3-4-5-6-9-12-17-15(20)19-16-18-13-10-7-8-11-14(13)21-16/h7-8,10-11H,2-6,9,12H2,1H3,(H2,17,18,19,20)
InChIKeyOHDYKZBJCZTDGZ-UHFFFAOYSA-N
XLogP4.78
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea
CID 51135284
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea
CID 122653049
1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 41435752
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119287
1-(1,3-benzothiazol-2-yl)-3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]urea
CID 91511220
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-octylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-octylurea (CID 5018517) is 1-(1,3-benzothiazol-2-yl)-3-octylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-octylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-octylurea is CCCCCCCCNC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-octylurea?
The InChIKey is OHDYKZBJCZTDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-2-3-4-5-6-9-12-17-15(20)19-16-18-13-10-7-8-11-14(13)21-16/h7-8,10-11H,2-6,9,12H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-octylurea?
1-(1,3-benzothiazol-2-yl)-3-octylurea has a molecular weight of 305.45 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-octylurea is sourced from PubChem (CID 5018517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).