8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile

C14H17N3S — CID 176637083

IUPAC8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile
SMILESCC(C)N1CC2(C1)c1c(sc(N)c1C#N)C1CC12
InChIInChI=1S/C14H17N3S/c1-7(2)17-5-14(6-17)10-3-8(10)12-11(14)9(4-15)13(16)18-12/h7-8,10H,3,5-6,16H2,1-2H3
InChIKeyCESRMSFJNCDDLX-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.28
Rot. Bonds1

About 8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile

8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile (PubChem CID 176637083) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile.

Molecular Properties

Compound Name8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile
PubChem CID176637083
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile
SMILESCC(C)N1CC2(C1)c1c(sc(N)c1C#N)C1CC12
InChIInChI=1S/C14H17N3S/c1-7(2)17-5-14(6-17)10-3-8(10)12-11(14)9(4-15)13(16)18-12/h7-8,10H,3,5-6,16H2,1-2H3
InChIKeyCESRMSFJNCDDLX-UHFFFAOYSA-N
XLogP2.28
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane
CID 170572072
2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane
CID 168995727
2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 170601945
2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile
CID 176926802
2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 176926389
2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile
CID 176921061
ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate
CID 162494835
2-amino-4-(2,3-dimethylpentan-3-yl)-5-ethylthiophene-3-carbonitrile
CID 169181924
2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane
CID 170771650
2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 166533727
tert-butyl 2-amino-3-cyanospiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-1'-carboxylate
CID 170352531
3-amino-5-(3,5-dimethylpiperidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103418511

Frequently Asked Questions

What is the IUPAC name of 8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile?
The IUPAC name of 8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile (CID 176637083) is 8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile.
What is the SMILES notation for 8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile?
The canonical SMILES for 8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile is CC(C)N1CC2(C1)c1c(sc(N)c1C#N)C1CC12.
What is the InChIKey of 8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile?
The InChIKey is CESRMSFJNCDDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-7(2)17-5-14(6-17)10-3-8(10)12-11(14)9(4-15)13(16)18-12/h7-8,10H,3,5-6,16H2,1-2H3.
What are the key properties of 8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile?
8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile has a molecular weight of 259.38 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile is sourced from PubChem (CID 176637083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).