4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride

C16H20ClF2N3S — CID 11674895

IUPAC4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
SMILESCl.NCCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C16H19F2N3S.ClH/c17-11-6-10-7-12(3-4-14(10)15(18)8-11)21-13(2-1-5-19)9-20-16(21)22;/h6,8-9,12H,1-5,7,19H2,(H,20,22);1H/t12-;/m0./s1
InChIKeyQQVUNODKINFUFG-YDALLXLXSA-N
MW359.87 g/mol
LogP3.87
Rot. Bonds4

About 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride

4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride (PubChem CID 11674895) has the molecular formula C16H20ClF2N3S and a molecular weight of 359.87 g/mol. Its IUPAC name is 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride.

Molecular Properties

Compound Name4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
PubChem CID11674895
Molecular FormulaC16H20ClF2N3S
Molecular Weight359.87 g/mol
Exact Mass359.10
IUPAC Name4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
SMILESCl.NCCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C16H19F2N3S.ClH/c17-11-6-10-7-12(3-4-14(10)15(18)8-11)21-13(2-1-5-19)9-20-16(21)22;/h6,8-9,12H,1-5,7,19H2,(H,20,22);1H/t12-;/m0./s1
InChIKeyQQVUNODKINFUFG-YDALLXLXSA-N
XLogP3.87
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.87
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride?
The IUPAC name of 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride (CID 11674895) is 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride.
What is the SMILES notation for 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride?
The canonical SMILES for 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride is Cl.NCCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride?
The InChIKey is QQVUNODKINFUFG-YDALLXLXSA-N. The full InChI is InChI=1S/C16H19F2N3S.ClH/c17-11-6-10-7-12(3-4-14(10)15(18)8-11)21-13(2-1-5-19)9-20-16(21)22;/h6,8-9,12H,1-5,7,19H2,(H,20,22);1H/t12-;/m0./s1.
What are the key properties of 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride?
4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride has a molecular weight of 359.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride is sourced from PubChem (CID 11674895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).