1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea

C16H15N3OS — CID 71655663

IUPAC1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
SMILESCCNC(=O)Nc1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C16H15N3OS/c1-2-17-15(20)19-16-18-13-9-8-12(10-14(13)21-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H2,17,18,19,20)
InChIKeyDVZXCQZMVTXIBQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.10
Rot. Bonds3

About 1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea

1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea (PubChem CID 71655663) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
PubChem CID71655663
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
SMILESCCNC(=O)Nc1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C16H15N3OS/c1-2-17-15(20)19-16-18-13-9-8-12(10-14(13)21-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H2,17,18,19,20)
InChIKeyDVZXCQZMVTXIBQ-UHFFFAOYSA-N
XLogP4.10
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71746161
cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 164620816
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
1-ethyl-3-(5-hydroxy-6-methyl-1,3-benzothiazol-2-yl)urea
CID 59603073
1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633662
CID 89172846
CID 89172846
hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate
CID 143885562
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5176556
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5070509
[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 59603077

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea (CID 71655663) is 1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea is CCNC(=O)Nc1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of 1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is DVZXCQZMVTXIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-2-17-15(20)19-16-18-13-9-8-12(10-14(13)21-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea?
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 297.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 71655663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).