3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione

C21H24N4O2S2 — CID 31385921

IUPAC3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(CN(Cn2nc(Nc3ccccc3OC)sc2=S)C2CC2)cc1
InChIInChI=1S/C21H24N4O2S2/c1-26-17-11-7-15(8-12-17)13-24(16-9-10-16)14-25-21(28)29-20(23-25)22-18-5-3-4-6-19(18)27-2/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,22,23)
InChIKeyHEGILUUIUFVKJL-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.06
Rot. Bonds9

About 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione

3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione (PubChem CID 31385921) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione
PubChem CID31385921
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(CN(Cn2nc(Nc3ccccc3OC)sc2=S)C2CC2)cc1
InChIInChI=1S/C21H24N4O2S2/c1-26-17-11-7-15(8-12-17)13-24(16-9-10-16)14-25-21(28)29-20(23-25)22-18-5-3-4-6-19(18)27-2/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,22,23)
InChIKeyHEGILUUIUFVKJL-UHFFFAOYSA-N
XLogP5.06
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[cyclopropyl(pyridin-4-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 17474759
3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 17464732
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553
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]-1,3-benzoxazol-2-one
CID 27374839
methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate
CID 25337417
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9285671
1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
CID 9281729
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 8769999
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43460831

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione (CID 31385921) is 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione is COc1ccc(CN(Cn2nc(Nc3ccccc3OC)sc2=S)C2CC2)cc1.
What is the InChIKey of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione?
The InChIKey is HEGILUUIUFVKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-26-17-11-7-15(8-12-17)13-24(16-9-10-16)14-25-21(28)29-20(23-25)22-18-5-3-4-6-19(18)27-2/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,22,23).
What are the key properties of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione?
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione has a molecular weight of 428.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 31385921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).