1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea

C12H15N3O2S — CID 3154695

IUPAC1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NCCCO)cc2s1
InChIInChI=1S/C12H15N3O2S/c1-8-14-10-4-3-9(7-11(10)18-8)15-12(17)13-5-2-6-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,15,17)
InChIKeyITJVJWAXFIUAAC-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.11
Rot. Bonds4

About 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea

1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea (PubChem CID 3154695) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
PubChem CID3154695
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NCCCO)cc2s1
InChIInChI=1S/C12H15N3O2S/c1-8-14-10-4-3-9(7-11(10)18-8)15-12(17)13-5-2-6-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,15,17)
InChIKeyITJVJWAXFIUAAC-UHFFFAOYSA-N
XLogP2.11
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Methyl-6-benzothiazolyl)acetamide
CID 596481
Bentaluron
CID 4408229
N-(2-amino-1,3-benzothiazol-6-yl)acetamide
CID 231904
N-2-Benzothiazolyl-N'-butylurea
CID 99178
1-(1,3-Benzothiazol-2-yl)-3-propylurea
CID 2130250
N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido-Propanamide
CID 47116597
LDHA Inhibitor, 23
CID 57340472
4-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carboxamide
CID 1488116
1-(1,3-Benzothiazol-2-yl)-3-ethylurea
CID 303439
N-[2-(1-azepanyl)-1,3-benzothiazol-6-yl]carbamic acid ethyl ester
CID 322919
1-(2-Amino-1,3-benzothiazol-6-yl)-3-cyclohexylurea
CID 162383157
N-[2-(methylamino)-1,3-benzothiazol-6-yl]acetamide
CID 45077712

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea (CID 3154695) is 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea is Cc1nc2ccc(NC(=O)NCCCO)cc2s1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is ITJVJWAXFIUAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8-14-10-4-3-9(7-11(10)18-8)15-12(17)13-5-2-6-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,15,17).
What are the key properties of 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 265.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 3154695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).