10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine

C57H53N3S3 — CID 159465243

IUPAC10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine
SMILESCC(C)N1c2ccccc2Sc2ccccc21.CC(C)c1ccc2c(c1)N(c1ccccc1)c1ccccc1S2.CC(C)c1cccc2c1N(c1ccccc1)c1ccccc1S2
InChIInChI=1S/2C21H19NS.C15H15NS/c1-15(2)17-11-8-14-20-21(17)22(16-9-4-3-5-10-16)18-12-6-7-13-19(18)23-20;1-15(2)16-12-13-21-19(14-16)22(17-8-4-3-5-9-17)18-10-6-7-11-20(18)23-21;1-11(2)16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16/h2*3-15H,1-2H3;3-11H,1-2H3
InChIKeyLVCDFATWQBZJAM-UHFFFAOYSA-N
MW876.27 g/mol
LogP18.19
Rot. Bonds5

About 10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine

10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine (PubChem CID 159465243) has the molecular formula C57H53N3S3 and a molecular weight of 876.27 g/mol. Its IUPAC name is 10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine.

Molecular Properties

Compound Name10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine
PubChem CID159465243
Molecular FormulaC57H53N3S3
Molecular Weight876.27 g/mol
Exact Mass875.34
IUPAC Name10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine
SMILESCC(C)N1c2ccccc2Sc2ccccc21.CC(C)c1ccc2c(c1)N(c1ccccc1)c1ccccc1S2.CC(C)c1cccc2c1N(c1ccccc1)c1ccccc1S2
InChIInChI=1S/2C21H19NS.C15H15NS/c1-15(2)17-11-8-14-20-21(17)22(16-9-4-3-5-10-16)18-12-6-7-13-19(18)23-20;1-15(2)16-12-13-21-19(14-16)22(17-8-4-3-5-9-17)18-10-6-7-11-20(18)23-21;1-11(2)16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16/h2*3-15H,1-2H3;3-11H,1-2H3
InChIKeyLVCDFATWQBZJAM-UHFFFAOYSA-N
XLogP18.19
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.27
LogP ≤ 518.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-10-(4-propan-2-ylphenyl)phenothiazine
CID 58293895
2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione
CID 121248016
9,9-dimethyl-10-(3-propan-2-ylphenyl)acridine;N,N-diphenyl-3-propan-2-ylaniline;5-methyl-10-(3-propan-2-ylphenyl)phenazine;10-(4-propan-2-ylphenyl)phenothiazine;10-(3-propan-2-ylphenyl)phenoxazine
CID 164993931
16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene
CID 164807450
3-tert-butyl-10-phenylphenothiazine
CID 134252291
perchloric acid;10-phenylphenothiazine
CID 71365783
10-(3-piperazin-1-ylpropyl)-2-propan-2-ylphenothiazine
CID 70892769
7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 145449842
N,N-dimethyl-4-phenothiazin-10-ylaniline
CID 149200025
10,10-dimethyl-5-phenyl-3-propan-2-ylbenzo[b][1,4]benzazasiline;5,10-diphenyl-2-propan-2-ylphenazine;10-methyl-3-propan-2-yl-9H-acridine;10-phenyl-2-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenoxazine;5-phenyl-3-propan-2-ylspiro[benzo[b][1,4]benzazasiline-10,1'-silolane];9,9,10-trimethyl-3-propan-2-ylacridine
CID 161009215
40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene
CID 163501895
2-methylidene-3-propan-2-yl-1,3-benzothiazole
CID 90295857

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine?
The IUPAC name of 10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine (CID 159465243) is 10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine.
What is the SMILES notation for 10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine?
The canonical SMILES for 10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine is CC(C)N1c2ccccc2Sc2ccccc21.CC(C)c1ccc2c(c1)N(c1ccccc1)c1ccccc1S2.CC(C)c1cccc2c1N(c1ccccc1)c1ccccc1S2.
What is the InChIKey of 10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine?
The InChIKey is LVCDFATWQBZJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19NS.C15H15NS/c1-15(2)17-11-8-14-20-21(17)22(16-9-4-3-5-10-16)18-12-6-7-13-19(18)23-20;1-15(2)16-12-13-21-19(14-16)22(17-8-4-3-5-9-17)18-10-6-7-11-20(18)23-21;1-11(2)16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16/h2*3-15H,1-2H3;3-11H,1-2H3.
What are the key properties of 10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine?
10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine has a molecular weight of 876.27 g/mol, XLogP of 18.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-1-propan-2-ylphenothiazine;10-phenyl-2-propan-2-ylphenothiazine;10-propan-2-ylphenothiazine is sourced from PubChem (CID 159465243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).