1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea

C14H19N3O2S — CID 110774699

IUPAC1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea
SMILESCC(C)(C)CNC(=O)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)8-15-13(19)16-9-4-5-11-10(6-9)17-12(18)7-20-11/h4-6H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeySZUUFCLAJZEJQG-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.90
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea

1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea (PubChem CID 110774699) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea
PubChem CID110774699
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea
SMILESCC(C)(C)CNC(=O)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)8-15-13(19)16-9-4-5-11-10(6-9)17-12(18)7-20-11/h4-6H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeySZUUFCLAJZEJQG-UHFFFAOYSA-N
XLogP2.90
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenylurea
CID 31772262
2-methyl-2-(methylamino)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 55122169
6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one
CID 81411832
2-amino-2-cyclopropyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 60867171
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
3-hydroxy-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 115138762
6-[[2-methyl-1-(methylamino)propan-2-yl]amino]-4H-1,4-benzothiazin-3-one
CID 115132465
3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 43699746
2,2-difluoro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 113219045
3,5-dimethyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 37015182
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenylpropanamide
CID 37015148
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea (CID 110774699) is 1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea is CC(C)(C)CNC(=O)Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea?
The InChIKey is SZUUFCLAJZEJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-14(2,3)8-15-13(19)16-9-4-5-11-10(6-9)17-12(18)7-20-11/h4-6H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea?
1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea has a molecular weight of 293.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea is sourced from PubChem (CID 110774699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).