3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione

C17H24N2O2S2 — CID 23960929

IUPAC3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione
SMILESCOc1ccc(CN2CSC(=S)N(C3CCCC3)C2)cc1OC
InChIInChI=1S/C17H24N2O2S2/c1-20-15-8-7-13(9-16(15)21-2)10-18-11-19(17(22)23-12-18)14-5-3-4-6-14/h7-9,14H,3-6,10-12H2,1-2H3
InChIKeySBERCKJYAURPCF-UHFFFAOYSA-N
MW352.53 g/mol
LogP3.70
Rot. Bonds5

About 3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione

3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione (PubChem CID 23960929) has the molecular formula C17H24N2O2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione
PubChem CID23960929
Molecular FormulaC17H24N2O2S2
Molecular Weight352.53 g/mol
Exact Mass352.13
IUPAC Name3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione
SMILESCOc1ccc(CN2CSC(=S)N(C3CCCC3)C2)cc1OC
InChIInChI=1S/C17H24N2O2S2/c1-20-15-8-7-13(9-16(15)21-2)10-18-11-19(17(22)23-12-18)14-5-3-4-6-14/h7-9,14H,3-6,10-12H2,1-2H3
InChIKeySBERCKJYAURPCF-UHFFFAOYSA-N
XLogP3.70
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione
CID 23799862
3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
CID 23760892
3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 80680131
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
1-cyclohexylpyrrolidin-3-ol;2-(3,4-dimethoxyphenyl)ethanol
CID 142965061
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
CID 2913614
(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 96564616
N'-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentanecarboximidamide
CID 63173820
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483881

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione (CID 23960929) is 3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione is COc1ccc(CN2CSC(=S)N(C3CCCC3)C2)cc1OC.
What is the InChIKey of 3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione?
The InChIKey is SBERCKJYAURPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S2/c1-20-15-8-7-13(9-16(15)21-2)10-18-11-19(17(22)23-12-18)14-5-3-4-6-14/h7-9,14H,3-6,10-12H2,1-2H3.
What are the key properties of 3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione?
3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione has a molecular weight of 352.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 23960929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).