azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione

C21H25NO2S — CID 7369964

IUPACazepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
SMILESCOc1cc(C(=S)N2CCCCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-23-20-15-18(21(25)22-13-7-2-3-8-14-22)11-12-19(20)24-16-17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3
InChIKeyGXXKEESEYBLAJK-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.83
Rot. Bonds5

About azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione

azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione (PubChem CID 7369964) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione.

Molecular Properties

Compound Nameazepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
PubChem CID7369964
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Nameazepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
SMILESCOc1cc(C(=S)N2CCCCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-23-20-15-18(21(25)22-13-7-2-3-8-14-22)11-12-19(20)24-16-17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3
InChIKeyGXXKEESEYBLAJK-UHFFFAOYSA-N
XLogP4.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376
(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 4264346
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
2-(3-methoxy-4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 71313895
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 2933537
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione?
The IUPAC name of azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione (CID 7369964) is azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione.
What is the SMILES notation for azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione?
The canonical SMILES for azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione is COc1cc(C(=S)N2CCCCCC2)ccc1OCc1ccccc1.
What is the InChIKey of azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione?
The InChIKey is GXXKEESEYBLAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-23-20-15-18(21(25)22-13-7-2-3-8-14-22)11-12-19(20)24-16-17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3.
What are the key properties of azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione?
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione has a molecular weight of 355.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione is sourced from PubChem (CID 7369964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).