2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene

C16H29NS — CID 143716576

IUPAC2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
SMILESCCCC1CCCCCCCCC2=C1NCCS2
InChIInChI=1S/C16H29NS/c1-2-9-14-10-7-5-3-4-6-8-11-15-16(14)17-12-13-18-15/h14,17H,2-13H2,1H3
InChIKeyBEWDOYJFCFLHSQ-UHFFFAOYSA-N
MW267.48 g/mol
LogP5.09
Rot. Bonds2

About 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene

2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene (PubChem CID 143716576) has the molecular formula C16H29NS and a molecular weight of 267.48 g/mol. Its IUPAC name is 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene.

Molecular Properties

Compound Name2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
PubChem CID143716576
Molecular FormulaC16H29NS
Molecular Weight267.48 g/mol
Exact Mass267.20
IUPAC Name2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
SMILESCCCC1CCCCCCCCC2=C1NCCS2
InChIInChI=1S/C16H29NS/c1-2-9-14-10-7-5-3-4-6-8-11-15-16(14)17-12-13-18-15/h14,17H,2-13H2,1H3
InChIKeyBEWDOYJFCFLHSQ-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5,6,7,8,9,10-octahydro-2H-cycloocta[b][1,4]thiazine
CID 12998652
5-heptyl-6-hexan-3-yl-3,4-dihydro-2H-1,4-thiazine
CID 71089024
3,4,11-Trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123469460
3,4-Dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123798516
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
CID 134568497
3-(cyclohexylmethyl)-N-(2-methyl-3-methylsulfanylpropyl)pent-1-en-2-amine
CID 137466893
10-Ethyl-2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716334
5-methyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine
CID 143716348
5-Ethyl-11-propyl-2,3,4,5,6,7,8,9,10,11-decahydrocyclonona[b][1,4]thiazine
CID 143716398
2-Methyl-10-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716433
2-Ethyl-10-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716445
5,11-Dipropyl-2,3,4,5,6,7,8,9,10,11-decahydrocyclonona[b][1,4]thiazine
CID 143716495

Frequently Asked Questions

What is the IUPAC name of 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene?
The IUPAC name of 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene (CID 143716576) is 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene.
What is the SMILES notation for 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene?
The canonical SMILES for 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene is CCCC1CCCCCCCCC2=C1NCCS2.
What is the InChIKey of 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene?
The InChIKey is BEWDOYJFCFLHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NS/c1-2-9-14-10-7-5-3-4-6-8-11-15-16(14)17-12-13-18-15/h14,17H,2-13H2,1H3.
What are the key properties of 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene?
2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene has a molecular weight of 267.48 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene is sourced from PubChem (CID 143716576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).