ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen

C11H17N3O4S2 — CID 142994321

IUPACethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen
SMILESCCOC(=O)NC(=S)Nc1ccc2c(c1)NS(=O)(=O)C2.[H][H].[H][H]
InChIInChI=1S/C11H13N3O4S2.2H2/c1-2-18-11(15)13-10(19)12-8-4-3-7-6-20(16,17)14-9(7)5-8;;/h3-5,14H,2,6H2,1H3,(H2,12,13,15,19);2*1H
InChIKeyGUSZLVFSTWZRRY-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.88
Rot. Bonds2

About ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen

ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen (PubChem CID 142994321) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nameethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen
PubChem CID142994321
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Nameethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen
SMILESCCOC(=O)NC(=S)Nc1ccc2c(c1)NS(=O)(=O)C2.[H][H].[H][H]
InChIInChI=1S/C11H13N3O4S2.2H2/c1-2-18-11(15)13-10(19)12-8-4-3-7-6-20(16,17)14-9(7)5-8;;/h3-5,14H,2,6H2,1H3,(H2,12,13,15,19);2*1H
InChIKeyGUSZLVFSTWZRRY-UHFFFAOYSA-N
XLogP1.88
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.88
H-Bond Donors ≤ 53
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 ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen?
The IUPAC name of ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen (CID 142994321) is ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen.
What is the SMILES notation for ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen?
The canonical SMILES for ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen is CCOC(=O)NC(=S)Nc1ccc2c(c1)NS(=O)(=O)C2.[H][H].[H][H].
What is the InChIKey of ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen?
The InChIKey is GUSZLVFSTWZRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S2.2H2/c1-2-18-11(15)13-10(19)12-8-4-3-7-6-20(16,17)14-9(7)5-8;;/h3-5,14H,2,6H2,1H3,(H2,12,13,15,19);2*1H.
What are the key properties of ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen?
ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen has a molecular weight of 319.41 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)carbamothioyl]carbamate;molecular hydrogen is sourced from PubChem (CID 142994321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).