N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide

C17H16IN3O3S — CID 4226401

IUPACN'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide
SMILESC=C(NNC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1cccc(I)c1
InChIInChI=1S/C17H16IN3O3S/c1-12(14-3-2-4-15(18)9-14)19-20-17(22)11-25-10-13-5-7-16(8-6-13)21(23)24/h2-9,19H,1,10-11H2,(H,20,22)
InChIKeyNPLWFNQBPGQRKG-UHFFFAOYSA-N
MW469.30 g/mol
LogP3.72
Rot. Bonds8

About N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide

N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide (PubChem CID 4226401) has the molecular formula C17H16IN3O3S and a molecular weight of 469.30 g/mol. Its IUPAC name is N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide.

Molecular Properties

Compound NameN'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide
PubChem CID4226401
Molecular FormulaC17H16IN3O3S
Molecular Weight469.30 g/mol
Exact Mass469.00
IUPAC NameN'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide
SMILESC=C(NNC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1cccc(I)c1
InChIInChI=1S/C17H16IN3O3S/c1-12(14-3-2-4-15(18)9-14)19-20-17(22)11-25-10-13-5-7-16(8-6-13)21(23)24/h2-9,19H,1,10-11H2,(H,20,22)
InChIKeyNPLWFNQBPGQRKG-UHFFFAOYSA-N
XLogP3.72
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 46501689
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 27994605
2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 7514061
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2288011
3-[1-[(4-nitrophenyl)methoxyamino]ethenyl]phenol
CID 123945140
2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1312543
2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4240241
N-(2-hydroxy-4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 9349754
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
CID 2889574
2-(4-chlorophenoxy)-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide
CID 4090907

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide?
The IUPAC name of N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide (CID 4226401) is N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide.
What is the SMILES notation for N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide?
The canonical SMILES for N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide is C=C(NNC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1cccc(I)c1.
What is the InChIKey of N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide?
The InChIKey is NPLWFNQBPGQRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O3S/c1-12(14-3-2-4-15(18)9-14)19-20-17(22)11-25-10-13-5-7-16(8-6-13)21(23)24/h2-9,19H,1,10-11H2,(H,20,22).
What are the key properties of N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide?
N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide has a molecular weight of 469.30 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide is sourced from PubChem (CID 4226401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).