1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea

C16H23N3O2S — CID 86856044

IUPAC1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea
SMILESCc1nc2ccc(NC(=O)NCCOCCC(C)C)cc2s1
InChIInChI=1S/C16H23N3O2S/c1-11(2)6-8-21-9-7-17-16(20)19-13-4-5-14-15(10-13)22-12(3)18-14/h4-5,10-11H,6-9H2,1-3H3,(H2,17,19,20)
InChIKeyQGAPLGGZAKQWRZ-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.79
Rot. Bonds7

About 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea

1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea (PubChem CID 86856044) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea
PubChem CID86856044
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea
SMILESCc1nc2ccc(NC(=O)NCCOCCC(C)C)cc2s1
InChIInChI=1S/C16H23N3O2S/c1-11(2)6-8-21-9-7-17-16(20)19-13-4-5-14-15(10-13)22-12(3)18-14/h4-5,10-11H,6-9H2,1-3H3,(H2,17,19,20)
InChIKeyQGAPLGGZAKQWRZ-UHFFFAOYSA-N
XLogP3.79
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.79
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-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 111113023
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 47300462
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 43702545
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 45497112
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 110890730
1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 95774085
2-hydroxyethyl N-(2-methyl-1,3-benzothiazol-6-yl)carbamate
CID 79346478
1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 20972687
1-[2-(2-ethylimidazol-1-yl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 118777639
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea (CID 86856044) is 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea is Cc1nc2ccc(NC(=O)NCCOCCC(C)C)cc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea?
The InChIKey is QGAPLGGZAKQWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11(2)6-8-21-9-7-17-16(20)19-13-4-5-14-15(10-13)22-12(3)18-14/h4-5,10-11H,6-9H2,1-3H3,(H2,17,19,20).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea?
1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea has a molecular weight of 321.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea is sourced from PubChem (CID 86856044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).