2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid

C10H10N4O5S — CID 168534308

IUPAC2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid
SMILESNC(=S)NN=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O
InChIInChI=1S/C10H10N4O5S/c11-10(20)13-12-4-6-3-7(14(17)18)1-2-8(6)19-5-9(15)16/h1-4H,5H2,(H,15,16)(H3,11,13,20)
InChIKeyBFICAOMTHFGHDD-UHFFFAOYSA-N
MW298.28 g/mol
LogP0.23
Rot. Bonds6

About 2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid

2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid (PubChem CID 168534308) has the molecular formula C10H10N4O5S and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid
PubChem CID168534308
Molecular FormulaC10H10N4O5S
Molecular Weight298.28 g/mol
Exact Mass298.04
IUPAC Name2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid
SMILESNC(=S)NN=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O
InChIInChI=1S/C10H10N4O5S/c11-10(20)13-12-4-6-3-7(14(17)18)1-2-8(6)19-5-9(15)16/h1-4H,5H2,(H,15,16)(H3,11,13,20)
InChIKeyBFICAOMTHFGHDD-UHFFFAOYSA-N
XLogP0.23
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 57368044
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
[[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea
CID 4314608
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126256356
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 3481888
ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
CID 3783954
2-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 135716427
2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid
CID 168622919
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168535799

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid?
The IUPAC name of 2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid (CID 168534308) is 2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid is NC(=S)NN=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid?
The InChIKey is BFICAOMTHFGHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O5S/c11-10(20)13-12-4-6-3-7(14(17)18)1-2-8(6)19-5-9(15)16/h1-4H,5H2,(H,15,16)(H3,11,13,20).
What are the key properties of 2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid?
2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid has a molecular weight of 298.28 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid is sourced from PubChem (CID 168534308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).