3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione

C18H24N4O2S2 — CID 9285392

IUPAC3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione
SMILESC=CCNc1nn(CN2CCC[C@H]2c2cc(OC)ccc2OC)c(=S)s1
InChIInChI=1S/C18H24N4O2S2/c1-4-9-19-17-20-22(18(25)26-17)12-21-10-5-6-15(21)14-11-13(23-2)7-8-16(14)24-3/h4,7-8,11,15H,1,5-6,9-10,12H2,2-3H3,(H,19,20)/t15-/m0/s1
InChIKeyZAWLZSZZDPATLO-HNNXBMFYSA-N
MW392.55 g/mol
LogP4.08
Rot. Bonds8

About 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione

3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione (PubChem CID 9285392) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione
PubChem CID9285392
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Name3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione
SMILESC=CCNc1nn(CN2CCC[C@H]2c2cc(OC)ccc2OC)c(=S)s1
InChIInChI=1S/C18H24N4O2S2/c1-4-9-19-17-20-22(18(25)26-17)12-21-10-5-6-15(21)14-11-13(23-2)7-8-16(14)24-3/h4,7-8,11,15H,1,5-6,9-10,12H2,2-3H3,(H,19,20)/t15-/m0/s1
InChIKeyZAWLZSZZDPATLO-HNNXBMFYSA-N
XLogP4.08
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 9285326
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285308
2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 17464330
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8831276
4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione
CID 26002322
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 26003731
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 17427218
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285336
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8831486
4-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylbenzamide
CID 8833892
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylacetamide
CID 8834006

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione (CID 9285392) is 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione is C=CCNc1nn(CN2CCC[C@H]2c2cc(OC)ccc2OC)c(=S)s1.
What is the InChIKey of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione?
The InChIKey is ZAWLZSZZDPATLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-4-9-19-17-20-22(18(25)26-17)12-21-10-5-6-15(21)14-11-13(23-2)7-8-16(14)24-3/h4,7-8,11,15H,1,5-6,9-10,12H2,2-3H3,(H,19,20)/t15-/m0/s1.
What are the key properties of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione?
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione has a molecular weight of 392.55 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9285392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).