(carbamothioylamino) 2-benzamidoacetate

C10H11N3O3S — CID 174948338

IUPAC(carbamothioylamino) 2-benzamidoacetate
SMILESNC(=S)NOC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C10H11N3O3S/c11-10(17)13-16-8(14)6-12-9(15)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)(H3,11,13,17)
InChIKeyLUJUVYKHSAFYCM-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.29
Rot. Bonds3

About (carbamothioylamino) 2-benzamidoacetate

(carbamothioylamino) 2-benzamidoacetate (PubChem CID 174948338) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is (carbamothioylamino) 2-benzamidoacetate.

Molecular Properties

Compound Name(carbamothioylamino) 2-benzamidoacetate
PubChem CID174948338
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name(carbamothioylamino) 2-benzamidoacetate
SMILESNC(=S)NOC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C10H11N3O3S/c11-10(17)13-16-8(14)6-12-9(15)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)(H3,11,13,17)
InChIKeyLUJUVYKHSAFYCM-UHFFFAOYSA-N
XLogP-0.29
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;amino 2-benzamidoacetate;hydride
CID 175503094
(2-methoxy-2-oxoethyl) 2-benzamidoacetate
CID 24647854
benzyl 2-benzamidoacetate;ethane
CID 142836612
(2-hydroxy-2-methylpropyl) 2-benzamidoacetate
CID 134970204
(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202
2-benzamidoacetic acid;hydrofluoride
CID 174760685
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
(2-benzamidoacetyl) 2-hydroxy-2-phenylethaneperoxoate
CID 141198806
benzamidothiourea
CID 781748
benzamido 2-chloroacetate
CID 172559577
[4-[2-(2-benzamidoacetyl)oxyacetyl]phenyl] benzoate
CID 2067592
2-benzamidoacetic acid;prop-2-enamide
CID 175727656

Frequently Asked Questions

What is the IUPAC name of (carbamothioylamino) 2-benzamidoacetate?
The IUPAC name of (carbamothioylamino) 2-benzamidoacetate (CID 174948338) is (carbamothioylamino) 2-benzamidoacetate.
What is the SMILES notation for (carbamothioylamino) 2-benzamidoacetate?
The canonical SMILES for (carbamothioylamino) 2-benzamidoacetate is NC(=S)NOC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of (carbamothioylamino) 2-benzamidoacetate?
The InChIKey is LUJUVYKHSAFYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c11-10(17)13-16-8(14)6-12-9(15)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)(H3,11,13,17).
What are the key properties of (carbamothioylamino) 2-benzamidoacetate?
(carbamothioylamino) 2-benzamidoacetate has a molecular weight of 253.28 g/mol, XLogP of -0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamothioylamino) 2-benzamidoacetate is sourced from PubChem (CID 174948338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).