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

C9H8N2O3S — CID 115169877

IUPACmethyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid
SMILESCN(C(=O)S)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C9H8N2O3S/c1-11(9(13)15)5-2-3-6-7(4-5)14-8(12)10-6/h2-4H,1H3,(H,10,12)(H,13,15)
InChIKeyJNVRXMKRWKQXQH-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.61
Rot. Bonds1

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

methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid (PubChem CID 115169877) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid.

Molecular Properties

Compound Namemethyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid
PubChem CID115169877
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Namemethyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid
SMILESCN(C(=O)S)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C9H8N2O3S/c1-11(9(13)15)5-2-3-6-7(4-5)14-8(12)10-6/h2-4H,1H3,(H,10,12)(H,13,15)
InChIKeyJNVRXMKRWKQXQH-UHFFFAOYSA-N
XLogP1.61
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
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

6-[methyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 117043939
6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115135265
3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid
CID 117042149
6-[(4-hydroxycyclohexyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115149457
2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115240611
6-[2,3-dihydroxypropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115122051
methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid
CID 115169878
N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115176328
6-[N-methyl-3-(methylamino)anilino]-3H-1,3-benzoxazol-2-one
CID 117041083
4-(dimethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]benzamide
CID 110794915
6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one
CID 115206901
6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride
CID 14500459

Frequently Asked Questions

What is the IUPAC name of methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid?
The IUPAC name of methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid (CID 115169877) is methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid.
What is the SMILES notation for methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid?
The canonical SMILES for methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid is CN(C(=O)S)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid?
The InChIKey is JNVRXMKRWKQXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-11(9(13)15)5-2-3-6-7(4-5)14-8(12)10-6/h2-4H,1H3,(H,10,12)(H,13,15).
What are the key properties of methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid?
methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid has a molecular weight of 224.24 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid is sourced from PubChem (CID 115169877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).