methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid

C10H10N2O3S — CID 115169878

IUPACmethyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid
SMILESCN(C(=O)S)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C10H10N2O3S/c1-11(10(14)16)6-3-4-7-8(5-6)15-9(13)12(7)2/h3-5H,1-2H3,(H,14,16)
InChIKeyBCYBSRVHNJKORX-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.62
Rot. Bonds1

About methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid

methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid (PubChem CID 115169878) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid.

Molecular Properties

Compound Namemethyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid
PubChem CID115169878
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Namemethyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid
SMILESCN(C(=O)S)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C10H10N2O3S/c1-11(10(14)16)6-3-4-7-8(5-6)15-9(13)12(7)2/h3-5H,1-2H3,(H,14,16)
InChIKeyBCYBSRVHNJKORX-UHFFFAOYSA-N
XLogP1.62
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid?
The IUPAC name of methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid (CID 115169878) is methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid.
What is the SMILES notation for methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid?
The canonical SMILES for methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid is CN(C(=O)S)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid?
The InChIKey is BCYBSRVHNJKORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-11(10(14)16)6-3-4-7-8(5-6)15-9(13)12(7)2/h3-5H,1-2H3,(H,14,16).
What are the key properties of methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid?
methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid has a molecular weight of 238.27 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid is sourced from PubChem (CID 115169878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).