methyl 3-(carbamothioylamino)benzoate

C9H10N2O2S — CID 726316

IUPACmethyl 3-(carbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(N)=S)c1
InChIInChI=1S/C9H10N2O2S/c1-13-8(12)6-3-2-4-7(5-6)11-9(10)14/h2-5H,1H3,(H3,10,11,14)
InChIKeyKEAKBCHDLHTKKT-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.13
Rot. Bonds2

About methyl 3-(carbamothioylamino)benzoate

methyl 3-(carbamothioylamino)benzoate (PubChem CID 726316) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is methyl 3-(carbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(carbamothioylamino)benzoate
PubChem CID726316
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Namemethyl 3-(carbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(N)=S)c1
InChIInChI=1S/C9H10N2O2S/c1-13-8(12)6-3-2-4-7(5-6)11-9(10)14/h2-5H,1H3,(H3,10,11,14)
InChIKeyKEAKBCHDLHTKKT-UHFFFAOYSA-N
XLogP1.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(carbamothioylamino)benzoate?
The IUPAC name of methyl 3-(carbamothioylamino)benzoate (CID 726316) is methyl 3-(carbamothioylamino)benzoate.
What is the SMILES notation for methyl 3-(carbamothioylamino)benzoate?
The canonical SMILES for methyl 3-(carbamothioylamino)benzoate is COC(=O)c1cccc(NC(N)=S)c1.
What is the InChIKey of methyl 3-(carbamothioylamino)benzoate?
The InChIKey is KEAKBCHDLHTKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-13-8(12)6-3-2-4-7(5-6)11-9(10)14/h2-5H,1H3,(H3,10,11,14).
What are the key properties of methyl 3-(carbamothioylamino)benzoate?
methyl 3-(carbamothioylamino)benzoate has a molecular weight of 210.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(carbamothioylamino)benzoate is sourced from PubChem (CID 726316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).