5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile

C16H16ClN3OS — CID 1095920

IUPAC5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILESN#CC1=C(S)N(c2ccc(Cl)cc2)C2(CCCCC2)NC1=O
InChIInChI=1S/C16H16ClN3OS/c17-11-4-6-12(7-5-11)20-15(22)13(10-18)14(21)19-16(20)8-2-1-3-9-16/h4-7,22H,1-3,8-9H2,(H,19,21)
InChIKeyMBZWWIZQGZFLOT-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.60
Rot. Bonds1

About 5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile

5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile (PubChem CID 1095920) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
PubChem CID1095920
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILESN#CC1=C(S)N(c2ccc(Cl)cc2)C2(CCCCC2)NC1=O
InChIInChI=1S/C16H16ClN3OS/c17-11-4-6-12(7-5-11)20-15(22)13(10-18)14(21)19-16(20)8-2-1-3-9-16/h4-7,22H,1-3,8-9H2,(H,19,21)
InChIKeyMBZWWIZQGZFLOT-UHFFFAOYSA-N
XLogP3.60
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile (CID 1095920) is 5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile is N#CC1=C(S)N(c2ccc(Cl)cc2)C2(CCCCC2)NC1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The InChIKey is MBZWWIZQGZFLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c17-11-4-6-12(7-5-11)20-15(22)13(10-18)14(21)19-16(20)8-2-1-3-9-16/h4-7,22H,1-3,8-9H2,(H,19,21).
What are the key properties of 5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile has a molecular weight of 333.84 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile is sourced from PubChem (CID 1095920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).