N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide

C14H12N6O3S2 — CID 58730678

IUPACN'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide
SMILESO=C(CSc1nnc2n1C=NC1SC=CC21)NNC(=O)c1ccco1
InChIInChI=1S/C14H12N6O3S2/c21-10(16-18-12(22)9-2-1-4-23-9)6-25-14-19-17-11-8-3-5-24-13(8)15-7-20(11)14/h1-5,7-8,13H,6H2,(H,16,21)(H,18,22)
InChIKeySGMGQWQCANQBBZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP0.98
Rot. Bonds4

About N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide

N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide (PubChem CID 58730678) has the molecular formula C14H12N6O3S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide
PubChem CID58730678
Molecular FormulaC14H12N6O3S2
Molecular Weight376.42 g/mol
Exact Mass376.04
IUPAC NameN'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide
SMILESO=C(CSc1nnc2n1C=NC1SC=CC21)NNC(=O)c1ccco1
InChIInChI=1S/C14H12N6O3S2/c21-10(16-18-12(22)9-2-1-4-23-9)6-25-14-19-17-11-8-3-5-24-13(8)15-7-20(11)14/h1-5,7-8,13H,6H2,(H,16,21)(H,18,22)
InChIKeySGMGQWQCANQBBZ-UHFFFAOYSA-N
XLogP0.98
TPSA114.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide (CID 58730678) is N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide is O=C(CSc1nnc2n1C=NC1SC=CC21)NNC(=O)c1ccco1.
What is the InChIKey of N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide?
The InChIKey is SGMGQWQCANQBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3S2/c21-10(16-18-12(22)9-2-1-4-23-9)6-25-14-19-17-11-8-3-5-24-13(8)15-7-20(11)14/h1-5,7-8,13H,6H2,(H,16,21)(H,18,22).
What are the key properties of N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide?
N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide has a molecular weight of 376.42 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-ylsulfanyl)acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 58730678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).