N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline

C21H21Cl4NS3 — CID 126496204

IUPACN,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline
SMILESCSc1ccc(N(c2ccc(S(C)(Cl)Cl)cc2)c2ccc(S(C)(Cl)Cl)cc2)cc1
InChIInChI=1S/C21H21Cl4NS3/c1-27-19-10-4-16(5-11-19)26(17-6-12-20(13-7-17)28(2,22)23)18-8-14-21(15-9-18)29(3,24)25/h4-15H,1-3H3
InChIKeyXFNKIZQRXXVDMC-UHFFFAOYSA-N
MW525.42 g/mol
LogP10.08
Rot. Bonds6

About N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline

N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline (PubChem CID 126496204) has the molecular formula C21H21Cl4NS3 and a molecular weight of 525.42 g/mol. Its IUPAC name is N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline
PubChem CID126496204
Molecular FormulaC21H21Cl4NS3
Molecular Weight525.42 g/mol
Exact Mass522.96
IUPAC NameN,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline
SMILESCSc1ccc(N(c2ccc(S(C)(Cl)Cl)cc2)c2ccc(S(C)(Cl)Cl)cc2)cc1
InChIInChI=1S/C21H21Cl4NS3/c1-27-19-10-4-16(5-11-19)26(17-6-12-20(13-7-17)28(2,22)23)18-8-14-21(15-9-18)29(3,24)25/h4-15H,1-3H3
InChIKeyXFNKIZQRXXVDMC-UHFFFAOYSA-N
XLogP10.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.42
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[dichloro(methyl)-λ4-sulfanyl]-N,N-bis[4-(trichloro-λ4-sulfanyl)phenyl]aniline
CID 135291836
4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol
CID 139382124
N-ethyl-N-(4-methylsulfanylphenyl)methanesulfonamide
CID 149210382
N-(4-chlorophenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 100515884
N-(4-methylsulfanylphenyl)-N-phenylnaphthalen-2-amine
CID 70891422
N-(4-fluorophenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49189224
sodium 4-methylsulfanylbenzenesulfonate
CID 175409375
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
N-(3-chloro-4-methylphenyl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517948
N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline
CID 21036352
2-chloro-1-iodo-4-methylsulfanylbenzene
CID 67280544
CID 136679398
CID 136679398

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline?
The IUPAC name of N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline (CID 126496204) is N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline.
What is the SMILES notation for N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline?
The canonical SMILES for N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline is CSc1ccc(N(c2ccc(S(C)(Cl)Cl)cc2)c2ccc(S(C)(Cl)Cl)cc2)cc1.
What is the InChIKey of N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline?
The InChIKey is XFNKIZQRXXVDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl4NS3/c1-27-19-10-4-16(5-11-19)26(17-6-12-20(13-7-17)28(2,22)23)18-8-14-21(15-9-18)29(3,24)25/h4-15H,1-3H3.
What are the key properties of N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline?
N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline has a molecular weight of 525.42 g/mol, XLogP of 10.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline is sourced from PubChem (CID 126496204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).