2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline

C20H20N2S2 — CID 101109421

IUPAC2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline
SMILESNc1ccccc1SCc1cccc(CSc2ccccc2N)c1
InChIInChI=1S/C20H20N2S2/c21-17-8-1-3-10-19(17)23-13-15-6-5-7-16(12-15)14-24-20-11-4-2-9-18(20)22/h1-12H,13-14,21-22H2
InChIKeyLMSSHUBWXDTTOG-UHFFFAOYSA-N
MW352.53 g/mol
LogP5.44
Rot. Bonds6

About 2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline

2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline (PubChem CID 101109421) has the molecular formula C20H20N2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline
PubChem CID101109421
Molecular FormulaC20H20N2S2
Molecular Weight352.53 g/mol
Exact Mass352.11
IUPAC Name2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline
SMILESNc1ccccc1SCc1cccc(CSc2ccccc2N)c1
InChIInChI=1S/C20H20N2S2/c21-17-8-1-3-10-19(17)23-13-15-6-5-7-16(12-15)14-24-20-11-4-2-9-18(20)22/h1-12H,13-14,21-22H2
InChIKeyLMSSHUBWXDTTOG-UHFFFAOYSA-N
XLogP5.44
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.53
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The IUPAC name of 2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline (CID 101109421) is 2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline is Nc1ccccc1SCc1cccc(CSc2ccccc2N)c1.
What is the InChIKey of 2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The InChIKey is LMSSHUBWXDTTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S2/c21-17-8-1-3-10-19(17)23-13-15-6-5-7-16(12-15)14-24-20-11-4-2-9-18(20)22/h1-12H,13-14,21-22H2.
What are the key properties of 2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline?
2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline has a molecular weight of 352.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 101109421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).