[10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine

C13H16N4O2S2 — CID 115337314

IUPAC[10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
SMILESNNc1nc(C2CCS(=O)(=O)C2)nc2sc3c(c12)CCC3
InChIInChI=1S/C13H16N4O2S2/c14-17-12-10-8-2-1-3-9(8)20-13(10)16-11(15-12)7-4-5-21(18,19)6-7/h7H,1-6,14H2,(H,15,16,17)
InChIKeyKVDOHBNXWOZPJJ-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.37
Rot. Bonds2

About [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine

[10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine (PubChem CID 115337314) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine.

Molecular Properties

Compound Name[10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
PubChem CID115337314
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name[10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
SMILESNNc1nc(C2CCS(=O)(=O)C2)nc2sc3c(c12)CCC3
InChIInChI=1S/C13H16N4O2S2/c14-17-12-10-8-2-1-3-9(8)20-13(10)16-11(15-12)7-4-5-21(18,19)6-7/h7H,1-6,14H2,(H,15,16,17)
InChIKeyKVDOHBNXWOZPJJ-UHFFFAOYSA-N
XLogP1.37
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine with MolForge

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Related Compounds

(10-cyclopropyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62252703
2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 115282399
(2-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 62251771
[10-(oxan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 65334127
[10-(2-methylcyclopropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 65421530
[2-(oxolan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 65328723
(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 789820
[2-(1,1-dioxothiolan-3-yl)thieno[2,3-d]pyrimidin-4-yl]hydrazine
CID 115337313
N-methyl-10-(4-methylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63487286
[2-(1,1-dioxothiolan-3-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]hydrazine
CID 115337316
N-[(3S)-1,1-dioxothiolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 41142352
[10-(methoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 62250099

Frequently Asked Questions

What is the IUPAC name of [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine?
The IUPAC name of [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine (CID 115337314) is [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine.
What is the SMILES notation for [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine?
The canonical SMILES for [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine is NNc1nc(C2CCS(=O)(=O)C2)nc2sc3c(c12)CCC3.
What is the InChIKey of [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine?
The InChIKey is KVDOHBNXWOZPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c14-17-12-10-8-2-1-3-9(8)20-13(10)16-11(15-12)7-4-5-21(18,19)6-7/h7H,1-6,14H2,(H,15,16,17).
What are the key properties of [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine?
[10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine has a molecular weight of 324.43 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine is sourced from PubChem (CID 115337314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).