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

C10H14N4O3S3 — CID 76763970

IUPAC(2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-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(=S)NC(N)=S)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H14N4O3S3/c1-10(2)4(7(16)17)14-5(15)3(6(14)20-10)12-9(19)13-8(11)18/h3-4,6H,1-2H3,(H,16,17)(H4,11,12,13,18,19)/t3-,4+,6-/m1/s1
InChIKeySURJIQOMVNCUKW-ALEPSDHESA-N
MW334.45 g/mol
LogP-0.79
Rot. Bonds2

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

(2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 76763970) has the molecular formula C10H14N4O3S3 and a molecular weight of 334.45 g/mol. Its IUPAC name is (2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID76763970
Molecular FormulaC10H14N4O3S3
Molecular Weight334.45 g/mol
Exact Mass334.02
IUPAC Name(2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-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(=S)NC(N)=S)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H14N4O3S3/c1-10(2)4(7(16)17)14-5(15)3(6(14)20-10)12-9(19)13-8(11)18/h3-4,6H,1-2H3,(H,16,17)(H4,11,12,13,18,19)/t3-,4+,6-/m1/s1
InChIKeySURJIQOMVNCUKW-ALEPSDHESA-N
XLogP-0.79
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
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 (2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 76763970) is (2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-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(=S)NC(N)=S)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SURJIQOMVNCUKW-ALEPSDHESA-N. The full InChI is InChI=1S/C10H14N4O3S3/c1-10(2)4(7(16)17)14-5(15)3(6(14)20-10)12-9(19)13-8(11)18/h3-4,6H,1-2H3,(H,16,17)(H4,11,12,13,18,19)/t3-,4+,6-/m1/s1.
What are the key properties of (2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 334.45 g/mol, XLogP of -0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 76763970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).