1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione

C20H23N5O2S — CID 9281553

IUPAC1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
SMILESCOc1ccc(CN(Cn2nnn(-c3ccc(OC)cc3)c2=S)C2CC2)cc1
InChIInChI=1S/C20H23N5O2S/c1-26-18-9-3-15(4-10-18)13-23(16-5-6-16)14-24-20(28)25(22-21-24)17-7-11-19(27-2)12-8-17/h3-4,7-12,16H,5-6,13-14H2,1-2H3
InChIKeyXBSOGSUTEFIVJL-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.44
Rot. Bonds8

About 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione

1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione (PubChem CID 9281553) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione.

Molecular Properties

Compound Name1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
PubChem CID9281553
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
SMILESCOc1ccc(CN(Cn2nnn(-c3ccc(OC)cc3)c2=S)C2CC2)cc1
InChIInChI=1S/C20H23N5O2S/c1-26-18-9-3-15(4-10-18)13-23(16-5-6-16)14-24-20(28)25(22-21-24)17-7-11-19(27-2)12-8-17/h3-4,7-12,16H,5-6,13-14H2,1-2H3
InChIKeyXBSOGSUTEFIVJL-UHFFFAOYSA-N
XLogP3.44
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167601
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione
CID 31385921
1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 2106072
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
N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine
CID 31385919
cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium
CID 9281805
(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9281694
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione
CID 18292330
1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
CID 9281729

Frequently Asked Questions

What is the IUPAC name of 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione?
The IUPAC name of 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione (CID 9281553) is 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione.
What is the SMILES notation for 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione?
The canonical SMILES for 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione is COc1ccc(CN(Cn2nnn(-c3ccc(OC)cc3)c2=S)C2CC2)cc1.
What is the InChIKey of 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione?
The InChIKey is XBSOGSUTEFIVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-26-18-9-3-15(4-10-18)13-23(16-5-6-16)14-24-20(28)25(22-21-24)17-7-11-19(27-2)12-8-17/h3-4,7-12,16H,5-6,13-14H2,1-2H3.
What are the key properties of 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione?
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione has a molecular weight of 397.50 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione is sourced from PubChem (CID 9281553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).