N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide

C18H23N3O3S2 — CID 59693051

IUPACN-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide
SMILESCC(C)=CCCC1(C/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)SCCS1
InChIInChI=1S/C18H23N3O3S2/c1-14(2)4-3-9-18(25-12-13-26-18)10-11-19-20-17(22)15-5-7-16(8-6-15)21(23)24/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,20,22)/b19-11+
InChIKeyQWTHLAKHNUCYRC-YBFXNURJSA-N
MW393.53 g/mol
LogP4.62
Rot. Bonds8

About N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide

N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide (PubChem CID 59693051) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide
PubChem CID59693051
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide
SMILESCC(C)=CCCC1(C/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)SCCS1
InChIInChI=1S/C18H23N3O3S2/c1-14(2)4-3-9-18(25-12-13-26-18)10-11-19-20-17(22)15-5-7-16(8-6-15)21(23)24/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,20,22)/b19-11+
InChIKeyQWTHLAKHNUCYRC-YBFXNURJSA-N
XLogP4.62
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(heptylideneamino)-4-nitrobenzamide
CID 4526908
N-(cyclohexylmethylideneamino)-4-nitrobenzamide
CID 4625468
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458
4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
CID 3458795
N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline
CID 6383941
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
N-(dodecylideneamino)-3,5-dinitrobenzamide
CID 3258147
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-4-nitrobenzamide
CID 6544583
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide
CID 7104045

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide (CID 59693051) is N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide is CC(C)=CCCC1(C/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)SCCS1.
What is the InChIKey of N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide?
The InChIKey is QWTHLAKHNUCYRC-YBFXNURJSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-14(2)4-3-9-18(25-12-13-26-18)10-11-19-20-17(22)15-5-7-16(8-6-15)21(23)24/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,20,22)/b19-11+.
What are the key properties of N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide?
N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide has a molecular weight of 393.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[2-(4-methylpent-3-enyl)-1,3-dithiolan-2-yl]ethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 59693051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).