2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid

C12H14N2O3S — CID 115170299

IUPAC2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
SMILESCC1Oc2ccc(CCNC(=O)S)cc2NC1=O
InChIInChI=1S/C12H14N2O3S/c1-7-11(15)14-9-6-8(2-3-10(9)17-7)4-5-13-12(16)18/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H2,13,16,18)
InChIKeyZURJCELZPIZLRL-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.59
Rot. Bonds3

About 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid

2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid (PubChem CID 115170299) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
PubChem CID115170299
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
SMILESCC1Oc2ccc(CCNC(=O)S)cc2NC1=O
InChIInChI=1S/C12H14N2O3S/c1-7-11(15)14-9-6-8(2-3-10(9)17-7)4-5-13-12(16)18/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H2,13,16,18)
InChIKeyZURJCELZPIZLRL-UHFFFAOYSA-N
XLogP1.59
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790024
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
CID 115168535
N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110795843
3-methyl-N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790041
2-(3-fluorophenyl)-N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790075
N-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 66716761
6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82262137
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
3-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]butanamide
CID 110783616

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid?
The IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid (CID 115170299) is 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid.
What is the SMILES notation for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid?
The canonical SMILES for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid is CC1Oc2ccc(CCNC(=O)S)cc2NC1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid?
The InChIKey is ZURJCELZPIZLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7-11(15)14-9-6-8(2-3-10(9)17-7)4-5-13-12(16)18/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H2,13,16,18).
What are the key properties of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid?
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid has a molecular weight of 266.32 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid is sourced from PubChem (CID 115170299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).