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

C17H17NOS2 — CID 102083327

IUPAC[4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
SMILESCOc1ccc(C#Cc2ccc(N(CS)CS)cc2)cc1
InChIInChI=1S/C17H17NOS2/c1-19-17-10-6-15(7-11-17)3-2-14-4-8-16(9-5-14)18(12-20)13-21/h4-11,20-21H,12-13H2,1H3
InChIKeyGIORFUQMCNXWFM-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.68
Rot. Bonds4

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

[4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol (PubChem CID 102083327) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
PubChem CID102083327
Molecular FormulaC17H17NOS2
Molecular Weight315.46 g/mol
Exact Mass315.08
IUPAC Name[4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
SMILESCOc1ccc(C#Cc2ccc(N(CS)CS)cc2)cc1
InChIInChI=1S/C17H17NOS2/c1-19-17-10-6-15(7-11-17)3-2-14-4-8-16(9-5-14)18(12-20)13-21/h4-11,20-21H,12-13H2,1H3
InChIKeyGIORFUQMCNXWFM-UHFFFAOYSA-N
XLogP3.68
TPSA12.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol
CID 102296106
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
4-methoxy-N,N-bis(methoxymethyl)aniline
CID 89468483
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline
CID 102430316
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol?
The IUPAC name of [4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol (CID 102083327) is [4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol.
What is the SMILES notation for [4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol?
The canonical SMILES for [4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol is COc1ccc(C#Cc2ccc(N(CS)CS)cc2)cc1.
What is the InChIKey of [4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol?
The InChIKey is GIORFUQMCNXWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS2/c1-19-17-10-6-15(7-11-17)3-2-14-4-8-16(9-5-14)18(12-20)13-21/h4-11,20-21H,12-13H2,1H3.
What are the key properties of [4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol?
[4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol has a molecular weight of 315.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol is sourced from PubChem (CID 102083327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).