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

C9H13N3O3S2 — CID 76764096

IUPAC(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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)/t3-,4+,6-/m0/s1
InChIKeyNRQAVABARUGSML-RPDRRWSUSA-N
MW275.36 g/mol
LogP-0.66
Rot. Bonds2

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

(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 76764096) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.36 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-carboxylic acid.

Molecular Properties

Compound Name(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID76764096
Molecular FormulaC9H13N3O3S2
Molecular Weight275.36 g/mol
Exact Mass275.04
IUPAC Name(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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)/t3-,4+,6-/m0/s1
InChIKeyNRQAVABARUGSML-RPDRRWSUSA-N
XLogP-0.66
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-carboxylic acid?
The IUPAC name of (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 76764096) is (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for (2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 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-carboxylic acid?
The InChIKey is NRQAVABARUGSML-RPDRRWSUSA-N. 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)/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-carboxylic acid?
(2R,5S,6S)-6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 275.36 g/mol, XLogP of -0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 76764096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).