6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C10H13N4O3S3- — CID 23266386

IUPAC6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2C(NC(=S)NC(N)=S)C(=O)N2C1C(=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)/p-1
InChIKeySURJIQOMVNCUKW-UHFFFAOYSA-M
MW333.44 g/mol
LogP-2.13
Rot. Bonds2

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

6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23266386) has the molecular formula C10H13N4O3S3- and a molecular weight of 333.44 g/mol. Its IUPAC name is 6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23266386
Molecular FormulaC10H13N4O3S3-
Molecular Weight333.44 g/mol
Exact Mass333.02
IUPAC Name6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2C(NC(=S)NC(N)=S)C(=O)N2C1C(=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)/p-1
InChIKeySURJIQOMVNCUKW-UHFFFAOYSA-M
XLogP-2.13
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23266386) is 6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)SC2C(NC(=S)NC(N)=S)C(=O)N2C1C(=O)[O-].
What is the InChIKey of 6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SURJIQOMVNCUKW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 333.44 g/mol, XLogP of -2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carbamothioylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23266386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).