1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione

C16H16ClN5S2 — CID 9244747

IUPAC1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione
SMILESS=c1n(CN2CCC[C@H]2c2cccs2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN5S2/c17-12-4-1-5-13(10-12)22-16(23)21(18-19-22)11-20-8-2-6-14(20)15-7-3-9-24-15/h1,3-5,7,9-10,14H,2,6,8,11H2/t14-/m0/s1
InChIKeyBMUHDGUCDJTPBM-AWEZNQCLSA-N
MW377.93 g/mol
LogP4.31
Rot. Bonds4

About 1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione

1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione (PubChem CID 9244747) has the molecular formula C16H16ClN5S2 and a molecular weight of 377.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione
PubChem CID9244747
Molecular FormulaC16H16ClN5S2
Molecular Weight377.93 g/mol
Exact Mass377.05
IUPAC Name1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione
SMILESS=c1n(CN2CCC[C@H]2c2cccs2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN5S2/c17-12-4-1-5-13(10-12)22-16(23)21(18-19-22)11-20-8-2-6-14(20)15-7-3-9-24-15/h1,3-5,7,9-10,14H,2,6,8,11H2/t14-/m0/s1
InChIKeyBMUHDGUCDJTPBM-AWEZNQCLSA-N
XLogP4.31
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.93
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-thiophen-2-yl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazol-5-one
CID 9245005
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 25409790
(5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 11925365
(2R)-1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-thiophen-2-ylpyrrolidine
CID 9446271
3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 9244902
N,N,3,5-tetramethyl-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyrazole-4-sulfonamide
CID 9244835
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione
CID 9244705
4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17439223
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244785
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 47811260
1-(2-methylpropyl)-2-thiophen-2-ylpyrrolidine
CID 102544356

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione?
The IUPAC name of 1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione (CID 9244747) is 1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione?
The canonical SMILES for 1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione is S=c1n(CN2CCC[C@H]2c2cccs2)nnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione?
The InChIKey is BMUHDGUCDJTPBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16ClN5S2/c17-12-4-1-5-13(10-12)22-16(23)21(18-19-22)11-20-8-2-6-14(20)15-7-3-9-24-15/h1,3-5,7,9-10,14H,2,6,8,11H2/t14-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione?
1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione has a molecular weight of 377.93 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione is sourced from PubChem (CID 9244747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).