7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one

C9H13N3OS — CID 82997591

IUPAC7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
SMILESO=C1NC(=S)NC12CCN(C1CC1)C2
InChIInChI=1S/C9H13N3OS/c13-7-9(11-8(14)10-7)3-4-12(5-9)6-1-2-6/h6H,1-5H2,(H2,10,11,13,14)
InChIKeyDPCQKCGDBZFEAP-UHFFFAOYSA-N
MW211.29 g/mol
LogP-0.40
Rot. Bonds1

About 7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one

7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one (PubChem CID 82997591) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
PubChem CID82997591
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
SMILESO=C1NC(=S)NC12CCN(C1CC1)C2
InChIInChI=1S/C9H13N3OS/c13-7-9(11-8(14)10-7)3-4-12(5-9)6-1-2-6/h6H,1-5H2,(H2,10,11,13,14)
InChIKeyDPCQKCGDBZFEAP-UHFFFAOYSA-N
XLogP-0.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The IUPAC name of 7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one (CID 82997591) is 7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The canonical SMILES for 7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one is O=C1NC(=S)NC12CCN(C1CC1)C2.
What is the InChIKey of 7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The InChIKey is DPCQKCGDBZFEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c13-7-9(11-8(14)10-7)3-4-12(5-9)6-1-2-6/h6H,1-5H2,(H2,10,11,13,14).
What are the key properties of 7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one has a molecular weight of 211.29 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 82997591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).