(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C9H12N3O3S2- — CID 76764095

IUPAC(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2[C@@H](NC(N)=S)C(=O)N2[C@@H]1C(=O)[O-]
InChIInChI=1S/C9H13N3O3S2/c1-9(2)4(7(14)15)12-5(13)3(6(12)17-9)11-8(10)16/h3-4,6H,1-2H3,(H,14,15)(H3,10,11,16)/p-1/t3-,4+,6-/m0/s1
InChIKeyNRQAVABARUGSML-RPDRRWSUSA-M
MW274.35 g/mol
LogP-2.00
Rot. Bonds2

About (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 76764095) has the molecular formula C9H12N3O3S2- and a molecular weight of 274.35 g/mol. Its IUPAC name is (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID76764095
Molecular FormulaC9H12N3O3S2-
Molecular Weight274.35 g/mol
Exact Mass274.03
IUPAC Name(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2[C@@H](NC(N)=S)C(=O)N2[C@@H]1C(=O)[O-]
InChIInChI=1S/C9H13N3O3S2/c1-9(2)4(7(14)15)12-5(13)3(6(12)17-9)11-8(10)16/h3-4,6H,1-2H3,(H,14,15)(H3,10,11,16)/p-1/t3-,4+,6-/m0/s1
InChIKeyNRQAVABARUGSML-RPDRRWSUSA-M
XLogP-2.00
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 76764095) is (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@H]2[C@@H](NC(N)=S)C(=O)N2[C@@H]1C(=O)[O-].
What is the InChIKey of (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NRQAVABARUGSML-RPDRRWSUSA-M. The full InChI is InChI=1S/C9H13N3O3S2/c1-9(2)4(7(14)15)12-5(13)3(6(12)17-9)11-8(10)16/h3-4,6H,1-2H3,(H,14,15)(H3,10,11,16)/p-1/t3-,4+,6-/m0/s1.
What are the key properties of (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 274.35 g/mol, XLogP of -2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 76764095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).