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

C9H13N3O3S2 — CID 19850989

IUPAC6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(N)=S)C(=O)N2C1C(=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)
InChIKeyNRQAVABARUGSML-UHFFFAOYSA-N
MW275.36 g/mol
LogP-0.66
Rot. Bonds2

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

6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 19850989) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID19850989
Molecular FormulaC9H13N3O3S2
Molecular Weight275.36 g/mol
Exact Mass275.04
IUPAC Name6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(N)=S)C(=O)N2C1C(=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)
InChIKeyNRQAVABARUGSML-UHFFFAOYSA-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'}

Analyze 6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

6-Aminopenicillanic acid
CID 11082
Hypericum
CID 9548591
(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7057887
Butylmercaptomethylpenicillin
CID 201537
Rit 2214
CID 198349
6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
CID 162
(5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12228590
Sodium 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate
CID 23687233
6-Sulfoaminopenicillanic acid
CID 134331
6-(2-Amino-2-methylpropionamido)penicillanic acid
CID 258057
(2S,5S,6S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 7061086
sodium (2S)-3,3-dimethyl-7-oxo-6-(propan-2-ylcarbamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 44457962

Frequently Asked Questions

What is the IUPAC name of 6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 19850989) is 6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(N)=S)C(=O)N2C1C(=O)O.
What is the InChIKey of 6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NRQAVABARUGSML-UHFFFAOYSA-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).
What are the key properties of 6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
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 6-(carbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 19850989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).