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

C10H12N4O2S — CID 115192676

IUPAC1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
SMILESNNC(=O)NCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C10H12N4O2S/c11-14-10(16)12-4-6-1-2-8-7(3-6)13-9(15)5-17-8/h1-3H,4-5,11H2,(H,13,15)(H2,12,14,16)
InChIKeyJBYAZPLVHGMBHY-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.40
Rot. Bonds2

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

1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea (PubChem CID 115192676) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
PubChem CID115192676
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
SMILESNNC(=O)NCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C10H12N4O2S/c11-14-10(16)12-4-6-1-2-8-7(3-6)13-9(15)5-17-8/h1-3H,4-5,11H2,(H,13,15)(H2,12,14,16)
InChIKeyJBYAZPLVHGMBHY-UHFFFAOYSA-N
XLogP0.40
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-amino-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 115152395
2-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]acetamide
CID 115259923
6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115195329
benzyl N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]carbamate
CID 110784771
2-(2-fluorophenyl)-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]acetamide
CID 110784785
N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]thiophene-2-carboxamide
CID 110784738
6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115197218
3-fluoro-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]benzamide
CID 110784744
N-[(4-methoxyphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771492
6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 82476497

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
The IUPAC name of 1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea (CID 115192676) is 1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
The canonical SMILES for 1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea is NNC(=O)NCc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
The InChIKey is JBYAZPLVHGMBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c11-14-10(16)12-4-6-1-2-8-7(3-6)13-9(15)5-17-8/h1-3H,4-5,11H2,(H,13,15)(H2,12,14,16).
What are the key properties of 1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea?
1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea has a molecular weight of 252.30 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea is sourced from PubChem (CID 115192676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).