N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine

C35H44N2S2 — CID 134526662

IUPACN-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine
SMILESC=C(CCC(=C)Sc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1)Nc1ccc2c(c1)Sc1cc(CC)ccc1N2
InChIInChI=1S/C35H44N2S2/c1-11-25-14-16-30-32(18-25)39-33-19-26(15-17-31(33)37-30)36-22(2)12-13-23(3)38-27-20-28(34(5,6)7)24(4)29(21-27)35(8,9)10/h14-21,36-37H,2-3,11-13H2,1,4-10H3
InChIKeyBUBGNUZIOJGQSE-UHFFFAOYSA-N
MW556.89 g/mol
LogP11.37
Rot. Bonds8

About N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine

N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine (PubChem CID 134526662) has the molecular formula C35H44N2S2 and a molecular weight of 556.89 g/mol. Its IUPAC name is N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine.

Molecular Properties

Compound NameN-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine
PubChem CID134526662
Molecular FormulaC35H44N2S2
Molecular Weight556.89 g/mol
Exact Mass556.29
IUPAC NameN-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine
SMILESC=C(CCC(=C)Sc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1)Nc1ccc2c(c1)Sc1cc(CC)ccc1N2
InChIInChI=1S/C35H44N2S2/c1-11-25-14-16-30-32(18-25)39-33-19-26(15-17-31(33)37-30)36-22(2)12-13-23(3)38-27-20-28(34(5,6)7)24(4)29(21-27)35(8,9)10/h14-21,36-37H,2-3,11-13H2,1,4-10H3
InChIKeyBUBGNUZIOJGQSE-UHFFFAOYSA-N
XLogP11.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.89
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine with MolForge

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Related Compounds

2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol
CID 163700260
2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol
CID 157424007
ethyl N-(10H-phenothiazin-3-yl)carbamate
CID 15556094
4-[[4-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]anilino]methylsulfanyl]-2,6-ditert-butylphenol;2,6-ditert-butyl-4-[(9,10-dihydroacridin-2-ylamino)methylsulfanyl]phenol;2,6-ditert-butyl-4-(12,14-dihydroquinolino[3,2-b]phenothiazin-5-ylmethylsulfanyl)phenol;2,6-ditert-butyl-4-[[(7-ethyl-10H-phenothiazin-3-yl)amino]methylsulfanyl]phenol
CID 157193604
2-methylidene-6-propyl-3H-1,3-benzothiazole
CID 155132421
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-methoxyphenyl)propanamide
CID 59266075
N-but-1-en-2-yl-4-propylaniline
CID 142064783
3-methyl-N-[4-(4-methyl-3-propylphenyl)but-1-en-2-yl]-4-propylaniline
CID 167073155
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-hydroxy-3-methylphenyl)propanamide
CID 58729892
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide
CID 58031341
2,6-ditert-butyl-4-[(4-ethylanilino)methyl]phenol
CID 71376111
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide
CID 5017036

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine?
The IUPAC name of N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine (CID 134526662) is N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine.
What is the SMILES notation for N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine?
The canonical SMILES for N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine is C=C(CCC(=C)Sc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1)Nc1ccc2c(c1)Sc1cc(CC)ccc1N2.
What is the InChIKey of N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine?
The InChIKey is BUBGNUZIOJGQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2S2/c1-11-25-14-16-30-32(18-25)39-33-19-26(15-17-31(33)37-30)36-22(2)12-13-23(3)38-27-20-28(34(5,6)7)24(4)29(21-27)35(8,9)10/h14-21,36-37H,2-3,11-13H2,1,4-10H3.
What are the key properties of N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine?
N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine has a molecular weight of 556.89 g/mol, XLogP of 11.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine is sourced from PubChem (CID 134526662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).