1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione

C21H25N3S2 — CID 58357362

IUPAC1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione
SMILES[H]/N=C(\C(=S)CC1CC2CCC(C1)N2C)c1cc(-c2ccsc2)ccc1N
InChIInChI=1S/C21H25N3S2/c1-24-16-3-4-17(24)9-13(8-16)10-20(25)21(23)18-11-14(2-5-19(18)22)15-6-7-26-12-15/h2,5-7,11-13,16-17,23H,3-4,8-10,22H2,1H3/b23-21-
InChIKeySLVNJBGGZBECSJ-LNVKXUELSA-N
MW383.59 g/mol
LogP5.00
Rot. Bonds5

About 1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione

1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione (PubChem CID 58357362) has the molecular formula C21H25N3S2 and a molecular weight of 383.59 g/mol. Its IUPAC name is 1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione.

Molecular Properties

Compound Name1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione
PubChem CID58357362
Molecular FormulaC21H25N3S2
Molecular Weight383.59 g/mol
Exact Mass383.15
IUPAC Name1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione
SMILES[H]/N=C(\C(=S)CC1CC2CCC(C1)N2C)c1cc(-c2ccsc2)ccc1N
InChIInChI=1S/C21H25N3S2/c1-24-16-3-4-17(24)9-13(8-16)10-20(25)21(23)18-11-14(2-5-19(18)22)15-6-7-26-12-15/h2,5-7,11-13,16-17,23H,3-4,8-10,22H2,1H3/b23-21-
InChIKeySLVNJBGGZBECSJ-LNVKXUELSA-N
XLogP5.00
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione?
The IUPAC name of 1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione (CID 58357362) is 1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione.
What is the SMILES notation for 1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione?
The canonical SMILES for 1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione is [H]/N=C(\C(=S)CC1CC2CCC(C1)N2C)c1cc(-c2ccsc2)ccc1N.
What is the InChIKey of 1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione?
The InChIKey is SLVNJBGGZBECSJ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H25N3S2/c1-24-16-3-4-17(24)9-13(8-16)10-20(25)21(23)18-11-14(2-5-19(18)22)15-6-7-26-12-15/h2,5-7,11-13,16-17,23H,3-4,8-10,22H2,1H3/b23-21-.
What are the key properties of 1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione?
1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione has a molecular weight of 383.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione is sourced from PubChem (CID 58357362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).