N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide

C16H23N3O4S — CID 3354730

IUPACN-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide
SMILESCCCCCCCNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O4S/c1-2-3-4-5-6-11-17-16(24)18-15(20)12-23-14-9-7-13(8-10-14)19(21)22/h7-10H,2-6,11-12H2,1H3,(H2,17,18,20,24)
InChIKeyFNFYBYPTRCMMBT-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.93
Rot. Bonds10

About N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide

N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide (PubChem CID 3354730) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide
PubChem CID3354730
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide
SMILESCCCCCCCNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O4S/c1-2-3-4-5-6-11-17-16(24)18-15(20)12-23-14-9-7-13(8-10-14)19(21)22/h7-10H,2-6,11-12H2,1H3,(H2,17,18,20,24)
InChIKeyFNFYBYPTRCMMBT-UHFFFAOYSA-N
XLogP2.93
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide
CID 4634200
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
N-(6-hydroxyhexyl)-2-(4-nitrophenoxy)acetamide
CID 103919606
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide
CID 4634965
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
N-(3-hydroxypropyl)-2-(4-nitrophenoxy)acetamide
CID 43391408
N-(3-ethoxypropyl)-2-(4-nitrophenoxy)acetamide
CID 27680554
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785

Frequently Asked Questions

What is the IUPAC name of N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide (CID 3354730) is N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide is CCCCCCCNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide?
The InChIKey is FNFYBYPTRCMMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-2-3-4-5-6-11-17-16(24)18-15(20)12-23-14-9-7-13(8-10-14)19(21)22/h7-10H,2-6,11-12H2,1H3,(H2,17,18,20,24).
What are the key properties of N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide?
N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide has a molecular weight of 353.44 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 3354730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).