(11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

C14H21N3S — CID 167173682

IUPAC(11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncccc3SCC[C@H]2C1
InChIInChI=1S/C14H21N3S/c1-11(2)16-7-8-17-12(10-16)5-9-18-13-4-3-6-15-14(13)17/h3-4,6,11-12H,5,7-10H2,1-2H3/t12-/m0/s1
InChIKeyHKMSBVXDUGDKGW-LBPRGKRZSA-N
MW263.41 g/mol
LogP2.48
Rot. Bonds1

About (11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

(11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (PubChem CID 167173682) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is (11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
PubChem CID167173682
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name(11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncccc3SCC[C@H]2C1
InChIInChI=1S/C14H21N3S/c1-11(2)16-7-8-17-12(10-16)5-9-18-13-4-3-6-15-14(13)17/h3-4,6,11-12H,5,7-10H2,1-2H3/t12-/m0/s1
InChIKeyHKMSBVXDUGDKGW-LBPRGKRZSA-N
XLogP2.48
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167173746
5-ethenyl-5-fluoro-8-propan-2-yl-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine
CID 167173033
(9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
CID 167173149
N-methyl-2-[(2R)-1-(3-methyl-2-pyridinyl)-4-propan-2-ylpiperazin-2-yl]ethanamine
CID 167173026
(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172736
3-propan-2-yl-8-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 134380019
(10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167172630
(11S)-5-methoxy-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172640
2-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 43421741
3-propan-2-yl-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
CID 67986727
[(2S)-1-methyl-5-propan-2-yl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 75529233
2-methyl-7-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 146394625

Frequently Asked Questions

What is the IUPAC name of (11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The IUPAC name of (11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (CID 167173682) is (11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.
What is the SMILES notation for (11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The canonical SMILES for (11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is CC(C)N1CCN2c3ncccc3SCC[C@H]2C1.
What is the InChIKey of (11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The InChIKey is HKMSBVXDUGDKGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3S/c1-11(2)16-7-8-17-12(10-16)5-9-18-13-4-3-6-15-14(13)17/h3-4,6,11-12H,5,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
(11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene has a molecular weight of 263.41 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is sourced from PubChem (CID 167173682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).