4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile

C16H16N4S — CID 107791769

IUPAC4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NC2=NCC3(CCCC3)CS2)cc1C#N
InChIInChI=1S/C16H16N4S/c17-8-12-3-4-14(7-13(12)9-18)20-15-19-10-16(11-21-15)5-1-2-6-16/h3-4,7H,1-2,5-6,10-11H2,(H,19,20)
InChIKeyUDYLKGVBZNOGAS-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.51
Rot. Bonds1

About 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile

4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile (PubChem CID 107791769) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile
PubChem CID107791769
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NC2=NCC3(CCCC3)CS2)cc1C#N
InChIInChI=1S/C16H16N4S/c17-8-12-3-4-14(7-13(12)9-18)20-15-19-10-16(11-21-15)5-1-2-6-16/h3-4,7H,1-2,5-6,10-11H2,(H,19,20)
InChIKeyUDYLKGVBZNOGAS-UHFFFAOYSA-N
XLogP3.51
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzonitrile
CID 115361152
4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]benzene-1,2-dicarbonitrile
CID 106251814
N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967592
N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967610
N-(4-iodophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967525
N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361730
N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967890
N-(4-methylsulfanylphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361044
N-(4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115360949
N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967536
3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine
CID 115378759
N-[3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)phenyl]acetamide
CID 115361118

Frequently Asked Questions

What is the IUPAC name of 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile (CID 107791769) is 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile is N#Cc1ccc(NC2=NCC3(CCCC3)CS2)cc1C#N.
What is the InChIKey of 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile?
The InChIKey is UDYLKGVBZNOGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c17-8-12-3-4-14(7-13(12)9-18)20-15-19-10-16(11-21-15)5-1-2-6-16/h3-4,7H,1-2,5-6,10-11H2,(H,19,20).
What are the key properties of 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile?
4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile has a molecular weight of 296.40 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107791769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).