[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol

C16H14N2O2S2 — CID 139128225

IUPAC[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc(N(CS)CS)cc2)cc1
InChIInChI=1S/C16H14N2O2S2/c19-18(20)16-9-5-14(6-10-16)2-1-13-3-7-15(8-4-13)17(11-21)12-22/h3-10,21-22H,11-12H2
InChIKeyIJGLMDIPWQOFKO-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.58
Rot. Bonds4

About [4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol

[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol (PubChem CID 139128225) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is [4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol.

Molecular Properties

Compound Name[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
PubChem CID139128225
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc(N(CS)CS)cc2)cc1
InChIInChI=1S/C16H14N2O2S2/c19-18(20)16-9-5-14(6-10-16)2-1-13-3-7-15(8-4-13)17(11-21)12-22/h3-10,21-22H,11-12H2
InChIKeyIJGLMDIPWQOFKO-UHFFFAOYSA-N
XLogP3.58
TPSA46.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
[4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 102083327
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 101353728
(N-ethyl-4-nitroanilino)methanol
CID 19938996
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol?
The IUPAC name of [4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol (CID 139128225) is [4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol.
What is the SMILES notation for [4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol?
The canonical SMILES for [4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol is O=[N+]([O-])c1ccc(C#Cc2ccc(N(CS)CS)cc2)cc1.
What is the InChIKey of [4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol?
The InChIKey is IJGLMDIPWQOFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c19-18(20)16-9-5-14(6-10-16)2-1-13-3-7-15(8-4-13)17(11-21)12-22/h3-10,21-22H,11-12H2.
What are the key properties of [4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol?
[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol has a molecular weight of 330.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol is sourced from PubChem (CID 139128225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).