2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide

C17H18N2S2 — CID 147499539

IUPAC2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(Cc2ccc(CC(N)=S)cc2)cc1
InChIInChI=1S/C17H18N2S2/c18-16(20)10-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)11-17(19)21/h1-8H,9-11H2,(H2,18,20)(H2,19,21)
InChIKeyFHDCDNZBIGJELH-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.93
Rot. Bonds6

About 2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide

2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide (PubChem CID 147499539) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide
PubChem CID147499539
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(Cc2ccc(CC(N)=S)cc2)cc1
InChIInChI=1S/C17H18N2S2/c18-16(20)10-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)11-17(19)21/h1-8H,9-11H2,(H2,18,20)(H2,19,21)
InChIKeyFHDCDNZBIGJELH-UHFFFAOYSA-N
XLogP2.93
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide (CID 147499539) is 2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide is NC(=S)Cc1ccc(Cc2ccc(CC(N)=S)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide?
The InChIKey is FHDCDNZBIGJELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c18-16(20)10-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)11-17(19)21/h1-8H,9-11H2,(H2,18,20)(H2,19,21).
What are the key properties of 2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide?
2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide has a molecular weight of 314.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide is sourced from PubChem (CID 147499539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).