N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane

C15H19ClN2S — CID 143960295

IUPACN-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane
SMILESCC.Cc1ccc(NSc2ccc(N)cc2)c(Cl)c1
InChIInChI=1S/C13H13ClN2S.C2H6/c1-9-2-7-13(12(14)8-9)16-17-11-5-3-10(15)4-6-11;1-2/h2-8,16H,15H2,1H3;1-2H3
InChIKeyGDSJLNQAYOPXJA-UHFFFAOYSA-N
MW294.85 g/mol
LogP5.38
Rot. Bonds3

About N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane

N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane (PubChem CID 143960295) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane.

Molecular Properties

Compound NameN-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane
PubChem CID143960295
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC NameN-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane
SMILESCC.Cc1ccc(NSc2ccc(N)cc2)c(Cl)c1
InChIInChI=1S/C13H13ClN2S.C2H6/c1-9-2-7-13(12(14)8-9)16-17-11-5-3-10(15)4-6-11;1-2/h2-8,16H,15H2,1H3;1-2H3
InChIKeyGDSJLNQAYOPXJA-UHFFFAOYSA-N
XLogP5.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.85
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3'-Dichloro-4,4'-Diaminodiphenylmethane
CID 7543
3,3'-Dichlorobenzidine
CID 7070
N-(2-Chlorophenyl)-4-methylbenzenesulfonamide
CID 80791
3-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 889300
3-Chloro-biphenyl-4-ylamine
CID 21959
4-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 722853
4,4'-Methylene-bis(2-chloroaniline).2HCl
CID 5284426
5-amino-N-(2-chlorophenyl)-2-methylbenzene-1-sulfonamide
CID 3422812
3,3'-Dichloro-4,4'-stilbenediamine
CID 6444382
3-Chlorobenzidine
CID 44477
3,3'-Dichlorobenzidine hydrochloride
CID 18388537
4-Amino-3'-chlorostilbene
CID 6440218

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane?
The IUPAC name of N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane (CID 143960295) is N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane.
What is the SMILES notation for N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane?
The canonical SMILES for N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane is CC.Cc1ccc(NSc2ccc(N)cc2)c(Cl)c1.
What is the InChIKey of N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane?
The InChIKey is GDSJLNQAYOPXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S.C2H6/c1-9-2-7-13(12(14)8-9)16-17-11-5-3-10(15)4-6-11;1-2/h2-8,16H,15H2,1H3;1-2H3.
What are the key properties of N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane?
N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane has a molecular weight of 294.85 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)sulfanyl-2-chloro-4-methylaniline;ethane is sourced from PubChem (CID 143960295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).