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

C11H13N3O2S — CID 115168419

IUPAC1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
SMILESCN(Cc1ccc2c(c1)NC(=O)CS2)C(N)=O
InChIInChI=1S/C11H13N3O2S/c1-14(11(12)16)5-7-2-3-9-8(4-7)13-10(15)6-17-9/h2-4H,5-6H2,1H3,(H2,12,16)(H,13,15)
InChIKeyARTNVPGYNXJNRG-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.24
Rot. Bonds2

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

1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea (PubChem CID 115168419) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
PubChem CID115168419
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
SMILESCN(Cc1ccc2c(c1)NC(=O)CS2)C(N)=O
InChIInChI=1S/C11H13N3O2S/c1-14(11(12)16)5-7-2-3-9-8(4-7)13-10(15)6-17-9/h2-4H,5-6H2,1H3,(H2,12,16)(H,13,15)
InChIKeyARTNVPGYNXJNRG-UHFFFAOYSA-N
XLogP1.24
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]acetamide
CID 115191337
2-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]acetamide
CID 115259923
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 39858086
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27822829
1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115192676
6-[2-[ethyl(methyl)amino]ethyl]-4H-1,4-benzothiazin-3-one
CID 115259622
N-ethyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023514
N-[4-(dimethylamino)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771553
methyl N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]carbamate
CID 110784769
N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 110784725
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292126
(E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid
CID 116865955

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
The IUPAC name of 1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea (CID 115168419) is 1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea.
What is the SMILES notation for 1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
The canonical SMILES for 1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea is CN(Cc1ccc2c(c1)NC(=O)CS2)C(N)=O.
What is the InChIKey of 1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
The InChIKey is ARTNVPGYNXJNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-14(11(12)16)5-7-2-3-9-8(4-7)13-10(15)6-17-9/h2-4H,5-6H2,1H3,(H2,12,16)(H,13,15).
What are the key properties of 1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea has a molecular weight of 251.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea is sourced from PubChem (CID 115168419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).