2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene

C19H28N2S — CID 3116881

IUPAC2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene
SMILESc1ccc(C2=NNC3(CCCCCCCCCCC3)S2)cc1
InChIInChI=1S/C19H28N2S/c1-2-4-6-11-15-19(16-12-7-5-3-1)21-20-18(22-19)17-13-9-8-10-14-17/h8-10,13-14,21H,1-7,11-12,15-16H2
InChIKeyMQDGNXWMQJNVKE-UHFFFAOYSA-N
MW316.51 g/mol
LogP5.69
Rot. Bonds1

About 2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene

2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene (PubChem CID 3116881) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is 2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene.

Molecular Properties

Compound Name2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene
PubChem CID3116881
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC Name2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene
SMILESc1ccc(C2=NNC3(CCCCCCCCCCC3)S2)cc1
InChIInChI=1S/C19H28N2S/c1-2-4-6-11-15-19(16-12-7-5-3-1)21-20-18(22-19)17-13-9-8-10-14-17/h8-10,13-14,21H,1-7,11-12,15-16H2
InChIKeyMQDGNXWMQJNVKE-UHFFFAOYSA-N
XLogP5.69
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene?
The IUPAC name of 2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene (CID 3116881) is 2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene.
What is the SMILES notation for 2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene?
The canonical SMILES for 2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene is c1ccc(C2=NNC3(CCCCCCCCCCC3)S2)cc1.
What is the InChIKey of 2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene?
The InChIKey is MQDGNXWMQJNVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2S/c1-2-4-6-11-15-19(16-12-7-5-3-1)21-20-18(22-19)17-13-9-8-10-14-17/h8-10,13-14,21H,1-7,11-12,15-16H2.
What are the key properties of 2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene?
2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene has a molecular weight of 316.51 g/mol, XLogP of 5.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene is sourced from PubChem (CID 3116881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).