(5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium

C16H19ClN5OS2+ — CID 9171413

IUPAC(5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium
SMILESCC[NH+](Cc1ccc(Cl)s1)Cn1nnn(-c2ccc(OC)cc2)c1=S
InChIInChI=1S/C16H18ClN5OS2/c1-3-20(10-14-8-9-15(17)25-14)11-21-16(24)22(19-18-21)12-4-6-13(23-2)7-5-12/h4-9H,3,10-11H2,1-2H3/p+1
InChIKeyLPVROMNZCYFIOL-UHFFFAOYSA-O
MW396.95 g/mol
LogP2.58
Rot. Bonds7

About (5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium

(5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium (PubChem CID 9171413) has the molecular formula C16H19ClN5OS2+ and a molecular weight of 396.95 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium
PubChem CID9171413
Molecular FormulaC16H19ClN5OS2+
Molecular Weight396.95 g/mol
Exact Mass396.07
IUPAC Name(5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium
SMILESCC[NH+](Cc1ccc(Cl)s1)Cn1nnn(-c2ccc(OC)cc2)c1=S
InChIInChI=1S/C16H18ClN5OS2/c1-3-20(10-14-8-9-15(17)25-14)11-21-16(24)22(19-18-21)12-4-6-13(23-2)7-5-12/h4-9H,3,10-11H2,1-2H3/p+1
InChIKeyLPVROMNZCYFIOL-UHFFFAOYSA-O
XLogP2.58
TPSA49.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5-chlorothiophen-2-yl)methyl-ethyl-[(4-phenyl-5-sulfanylidenetetrazol-1-yl)methyl]azanium
CID 9171392
(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 9171957
benzyl-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-ethylazanium
CID 9243081
1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 2106072
[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323148
(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9171935
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553
(5-chlorothiophen-2-yl)methyl-ethyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9171444
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9325295
cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium
CID 9281805
1-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 11925137

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium (CID 9171413) is (5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium is CC[NH+](Cc1ccc(Cl)s1)Cn1nnn(-c2ccc(OC)cc2)c1=S.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium?
The InChIKey is LPVROMNZCYFIOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18ClN5OS2/c1-3-20(10-14-8-9-15(17)25-14)11-21-16(24)22(19-18-21)12-4-6-13(23-2)7-5-12/h4-9H,3,10-11H2,1-2H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium?
(5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium has a molecular weight of 396.95 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium is sourced from PubChem (CID 9171413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).