N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide

C19H22N2S2 — CID 54541209

IUPACN-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide
SMILESS=CNCCc1ccccc1Cc1ccccc1CCNC=S
InChIInChI=1S/C19H22N2S2/c22-14-20-11-9-16-5-1-3-7-18(16)13-19-8-4-2-6-17(19)10-12-21-15-23/h1-8,14-15H,9-13H2,(H,20,22)(H,21,23)
InChIKeyZDHZUQXCKNAVFD-UHFFFAOYSA-N
MW342.53 g/mol
LogP3.46
Rot. Bonds10

About N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide

N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide (PubChem CID 54541209) has the molecular formula C19H22N2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide.

Molecular Properties

Compound NameN-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide
PubChem CID54541209
Molecular FormulaC19H22N2S2
Molecular Weight342.53 g/mol
Exact Mass342.12
IUPAC NameN-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide
SMILESS=CNCCc1ccccc1Cc1ccccc1CCNC=S
InChIInChI=1S/C19H22N2S2/c22-14-20-11-9-16-5-1-3-7-18(16)13-19-8-4-2-6-17(19)10-12-21-15-23/h1-8,14-15H,9-13H2,(H,20,22)(H,21,23)
InChIKeyZDHZUQXCKNAVFD-UHFFFAOYSA-N
XLogP3.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide?
The IUPAC name of N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide (CID 54541209) is N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide.
What is the SMILES notation for N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide?
The canonical SMILES for N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide is S=CNCCc1ccccc1Cc1ccccc1CCNC=S.
What is the InChIKey of N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide?
The InChIKey is ZDHZUQXCKNAVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S2/c22-14-20-11-9-16-5-1-3-7-18(16)13-19-8-4-2-6-17(19)10-12-21-15-23/h1-8,14-15H,9-13H2,(H,20,22)(H,21,23).
What are the key properties of N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide?
N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide has a molecular weight of 342.53 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-[2-(methanethioylamino)ethyl]phenyl]methyl]phenyl]ethyl]methanethioamide is sourced from PubChem (CID 54541209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).