2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide

C13H18N4O2S — CID 84749957

IUPAC2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide
SMILESNC(=S)C(c1ccc([N+](=O)[O-])cc1)N1CCCNCC1
InChIInChI=1S/C13H18N4O2S/c14-13(20)12(16-8-1-6-15-7-9-16)10-2-4-11(5-3-10)17(18)19/h2-5,12,15H,1,6-9H2,(H2,14,20)
InChIKeyLJZIQXXIRYSKBX-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.22
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide

2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide (PubChem CID 84749957) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide
PubChem CID84749957
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide
SMILESNC(=S)C(c1ccc([N+](=O)[O-])cc1)N1CCCNCC1
InChIInChI=1S/C13H18N4O2S/c14-13(20)12(16-8-1-6-15-7-9-16)10-2-4-11(5-3-10)17(18)19/h2-5,12,15H,1,6-9H2,(H2,14,20)
InChIKeyLJZIQXXIRYSKBX-UHFFFAOYSA-N
XLogP1.22
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide 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

2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
1-[(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine
CID 171303278
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171302315
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide
CID 84749217
2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245
1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304997
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
2-(azepan-1-yl)-2-phenylethanethioamide
CID 84758024
(2R)-2-phenyl-2-piperazin-1-ylacetamide
CID 28805503
ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60992975

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide (CID 84749957) is 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide is NC(=S)C(c1ccc([N+](=O)[O-])cc1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide?
The InChIKey is LJZIQXXIRYSKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c14-13(20)12(16-8-1-6-15-7-9-16)10-2-4-11(5-3-10)17(18)19/h2-5,12,15H,1,6-9H2,(H2,14,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide?
2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide has a molecular weight of 294.38 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide is sourced from PubChem (CID 84749957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).