N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide

C20H18N2O2S2 — CID 12680451

IUPACN-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide
SMILESO=C(C=c1sc(=CC(=O)NCc2ccccc2)s1)NCc1ccccc1
InChIInChI=1S/C20H18N2O2S2/c23-17(21-13-15-7-3-1-4-8-15)11-19-25-20(26-19)12-18(24)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)(H,22,24)/b19-11-,20-12+
InChIKeyISXFMFJRMOGLTB-UHWBUFEVSA-N
MW382.51 g/mol
LogP2.00
Rot. Bonds6

About N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide

N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide (PubChem CID 12680451) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide
PubChem CID12680451
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC NameN-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide
SMILESO=C(C=c1sc(=CC(=O)NCc2ccccc2)s1)NCc1ccccc1
InChIInChI=1S/C20H18N2O2S2/c23-17(21-13-15-7-3-1-4-8-15)11-19-25-20(26-19)12-18(24)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)(H,22,24)/b19-11-,20-12+
InChIKeyISXFMFJRMOGLTB-UHWBUFEVSA-N
XLogP2.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
(2E)-N-benzyl-2-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide
CID 17273290
N-benzyl-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 2905869
N'-benzyloxamide
CID 561416
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide
CID 3706822
benzene;benzylurea;hydrazine
CID 68793593
N-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]benzamide
CID 101460565
(E)-N-benzyl-3-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enamide
CID 10478171
N-benzylcarbamate;trimethylazanium
CID 66870081

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide?
The IUPAC name of N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide (CID 12680451) is N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide?
The canonical SMILES for N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide is O=C(C=c1sc(=CC(=O)NCc2ccccc2)s1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide?
The InChIKey is ISXFMFJRMOGLTB-UHWBUFEVSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c23-17(21-13-15-7-3-1-4-8-15)11-19-25-20(26-19)12-18(24)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)(H,22,24)/b19-11-,20-12+.
What are the key properties of N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide?
N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide has a molecular weight of 382.51 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[2-(benzylamino)-2-oxoethylidene]-1,3-dithietan-2-ylidene]acetamide is sourced from PubChem (CID 12680451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).