4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide

C30H28N2O2S2 — CID 87919731

IUPAC4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide
SMILESNC(=O)C(C(C(N)=S)C(c1ccccc1)c1ccccc1)S(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28N2O2S2/c31-29(33)28(36(34)27(23-17-9-3-10-18-23)24-19-11-4-12-20-24)26(30(32)35)25(21-13-5-1-6-14-21)22-15-7-2-8-16-22/h1-20,25-28H,(H2,31,33)(H2,32,35)
InChIKeyFTAFEOFGVYGMBU-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.11
Rot. Bonds10

About 4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide

4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide (PubChem CID 87919731) has the molecular formula C30H28N2O2S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide.

Molecular Properties

Compound Name4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide
PubChem CID87919731
Molecular FormulaC30H28N2O2S2
Molecular Weight512.70 g/mol
Exact Mass512.16
IUPAC Name4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide
SMILESNC(=O)C(C(C(N)=S)C(c1ccccc1)c1ccccc1)S(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28N2O2S2/c31-29(33)28(36(34)27(23-17-9-3-10-18-23)24-19-11-4-12-20-24)26(30(32)35)25(21-13-5-1-6-14-21)22-15-7-2-8-16-22/h1-20,25-28H,(H2,31,33)(H2,32,35)
InChIKeyFTAFEOFGVYGMBU-UHFFFAOYSA-N
XLogP5.11
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(S)-benzhydrylsulfinyl]formamide
CID 93077367
2-phenyl-2-sulfanylacetamide
CID 19419425
(2S)-2-amino-3,3-diphenylpropanoic acid;carbamic acid
CID 175734272
[[(R)-methylsulfinyl]-phenylmethyl]benzene
CID 124577636
2-hydroxy-2-phenylacetamide;hydrochloride
CID 67718904
(2S)-2-amino-3-(4-hydroxyphenyl)-3-phenylpropanamide
CID 90046511
diphenylmethanesulfinyl chloride
CID 140576973
3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 106669510
(3R)-2-methyl-3-phenylbutanamide
CID 140836270
molecular hydrogen;(2S)-2-phenylpropanamide
CID 143947719
2-(chloroamino)-2-phenylacetamide
CID 89152727
2-benzhydrylsulfinylethanimidamide
CID 151481044

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide?
The IUPAC name of 4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide (CID 87919731) is 4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide.
What is the SMILES notation for 4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide?
The canonical SMILES for 4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide is NC(=O)C(C(C(N)=S)C(c1ccccc1)c1ccccc1)S(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide?
The InChIKey is FTAFEOFGVYGMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2S2/c31-29(33)28(36(34)27(23-17-9-3-10-18-23)24-19-11-4-12-20-24)26(30(32)35)25(21-13-5-1-6-14-21)22-15-7-2-8-16-22/h1-20,25-28H,(H2,31,33)(H2,32,35).
What are the key properties of 4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide?
4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide has a molecular weight of 512.70 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-benzhydryl-2-benzhydrylsulfinyl-4-sulfanylidenebutanamide is sourced from PubChem (CID 87919731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).