4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione

C15H19N3OS2 — CID 87151754

IUPAC4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione
SMILESNCCCc1c[nH]c(=S)n1[C@H]1CSc2ccc(O)cc2C1
InChIInChI=1S/C15H19N3OS2/c16-5-1-2-11-8-17-15(20)18(11)12-6-10-7-13(19)3-4-14(10)21-9-12/h3-4,7-8,12,19H,1-2,5-6,9,16H2,(H,17,20)/t12-/m1/s1
InChIKeyVKZISWOILQWQAQ-GFCCVEGCSA-N
MW321.47 g/mol
LogP3.03
Rot. Bonds4

About 4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione

4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione (PubChem CID 87151754) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione
PubChem CID87151754
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione
SMILESNCCCc1c[nH]c(=S)n1[C@H]1CSc2ccc(O)cc2C1
InChIInChI=1S/C15H19N3OS2/c16-5-1-2-11-8-17-15(20)18(11)12-6-10-7-13(19)3-4-14(10)21-9-12/h3-4,7-8,12,19H,1-2,5-6,9,16H2,(H,17,20)/t12-/m1/s1
InChIKeyVKZISWOILQWQAQ-GFCCVEGCSA-N
XLogP3.03
TPSA66.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione?
The IUPAC name of 4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione (CID 87151754) is 4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione?
The canonical SMILES for 4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione is NCCCc1c[nH]c(=S)n1[C@H]1CSc2ccc(O)cc2C1.
What is the InChIKey of 4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione?
The InChIKey is VKZISWOILQWQAQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3OS2/c16-5-1-2-11-8-17-15(20)18(11)12-6-10-7-13(19)3-4-14(10)21-9-12/h3-4,7-8,12,19H,1-2,5-6,9,16H2,(H,17,20)/t12-/m1/s1.
What are the key properties of 4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione?
4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione has a molecular weight of 321.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-3-[(3R)-6-hydroxy-3,4-dihydro-2H-thiochromen-3-yl]-1H-imidazole-2-thione is sourced from PubChem (CID 87151754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).