1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea

C12H15N3O2S — CID 115169162

IUPAC1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
SMILESCNC(=O)NCc1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C12H15N3O2S/c1-7-11(16)15-9-5-8(3-4-10(9)18-7)6-14-12(17)13-2/h3-5,7H,6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyXNUKMTURBHBALT-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.55
Rot. Bonds2

About 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea

1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea (PubChem CID 115169162) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
PubChem CID115169162
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
SMILESCNC(=O)NCc1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C12H15N3O2S/c1-7-11(16)15-9-5-8(3-4-10(9)18-7)6-14-12(17)13-2/h3-5,7H,6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyXNUKMTURBHBALT-UHFFFAOYSA-N
XLogP1.55
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115260828
N-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147666
N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 75417289
N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 110764915
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089
2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid
CID 122136455
2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228289
6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094
2-methyl-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 42601229
(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 26446999
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116930804

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea (CID 115169162) is 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea is CNC(=O)NCc1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
The InChIKey is XNUKMTURBHBALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7-11(16)15-9-5-8(3-4-10(9)18-7)6-14-12(17)13-2/h3-5,7H,6H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea has a molecular weight of 265.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea is sourced from PubChem (CID 115169162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).