(1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine

C25H21Cl3N2O2S — CID 5368246

IUPAC(1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/SCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H21Cl3N2O2S/c26-22(24(27)28)23(30(31)32)25(33-18-21-14-8-3-9-15-21)29(16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-15H,16-18H2/b25-23+
InChIKeyYVCFQRZAFDMWQK-WJTDDFOZSA-N
MW519.88 g/mol
LogP7.95
Rot. Bonds10

About (1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine

(1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine (PubChem CID 5368246) has the molecular formula C25H21Cl3N2O2S and a molecular weight of 519.88 g/mol. Its IUPAC name is (1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine
PubChem CID5368246
Molecular FormulaC25H21Cl3N2O2S
Molecular Weight519.88 g/mol
Exact Mass518.04
IUPAC Name(1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/SCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H21Cl3N2O2S/c26-22(24(27)28)23(30(31)32)25(33-18-21-14-8-3-9-15-21)29(16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-15H,16-18H2/b25-23+
InChIKeyYVCFQRZAFDMWQK-WJTDDFOZSA-N
XLogP7.95
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.88
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(1-(Benzylthio)-3,4,4-trichloro-2-(hydroxy(oxido)amino)-1,3-butadienyl)piperidine
CID 1550320
1-Benzyl-4-[(1Z)-3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-YL]piperazine
CID 46499541
(1-((Benzylthio)(diethylamino)methylene)-2,3,3-trichloro-2-propenyl)(hydroxy)azane oxide
CID 3004953
N-benzyl-3,4,4-trichloro-2-nitro-1-(phenylsulfanyl)-1,3-butadien-1-amine
CID 3106766
1-Benzhydryl-4-(3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl)piperazine
CID 91056692
1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine
CID 134921039
3,4,4-Trichloro-1-[4-(diphenylmethyl)piperazin-1-yl]-2-nitro-1-(propylsulfanyl)buta-1,3-diene
CID 139071632
(e)-4-Benzyl-1-(3,4,4-trichloro-2-nitro-1-(octylthio)buta-1,3-dien-1-yl)piperidine
CID 162344966
(e)-1-Benzhydryl-4-(3,4,4-trichloro-1-(hexylthio)-2-nitrobuta-1,3-dien-1-yl)piperazine
CID 162344988
(2Z)-N,N-dibenzyl-2-nitro-2-(1,3-thiazinan-2-ylidene)ethanamine
CID 13251667
N,N-dibenzyl-2-nitro-2-(1,3-thiazinan-2-ylidene)ethanamine
CID 68118250
3-Benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane
CID 154146559

Frequently Asked Questions

What is the IUPAC name of (1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine?
The IUPAC name of (1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine (CID 5368246) is (1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine is O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/SCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine?
The InChIKey is YVCFQRZAFDMWQK-WJTDDFOZSA-N. The full InChI is InChI=1S/C25H21Cl3N2O2S/c26-22(24(27)28)23(30(31)32)25(33-18-21-14-8-3-9-15-21)29(16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-15H,16-18H2/b25-23+.
What are the key properties of (1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine?
(1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine has a molecular weight of 519.88 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N,N-dibenzyl-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine is sourced from PubChem (CID 5368246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).