1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

C17H17N3O2S — CID 108893640

IUPAC1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
SMILESCOCNC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C17H17N3O2S/c1-11-3-8-14-15(9-11)23-16(20-14)12-4-6-13(7-5-12)19-17(21)18-10-22-2/h3-9H,10H2,1-2H3,(H2,18,19,21)
InChIKeyNDIKAGUEAXSXNF-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.00
Rot. Bonds4

About 1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (PubChem CID 108893640) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
PubChem CID108893640
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
SMILESCOCNC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C17H17N3O2S/c1-11-3-8-14-15(9-11)23-16(20-14)12-4-6-13(7-5-12)19-17(21)18-10-22-2/h3-9H,10H2,1-2H3,(H2,18,19,21)
InChIKeyNDIKAGUEAXSXNF-UHFFFAOYSA-N
XLogP4.00
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108902644
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea
CID 108897255
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108902175
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 1371086
1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 19687145
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The IUPAC name of 1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (CID 108893640) is 1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is COCNC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The InChIKey is NDIKAGUEAXSXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11-3-8-14-15(9-11)23-16(20-14)12-4-6-13(7-5-12)19-17(21)18-10-22-2/h3-9H,10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea has a molecular weight of 327.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is sourced from PubChem (CID 108893640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).