N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide

C15H15F2N3OS — CID 15290001

IUPACN-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide
SMILESO=CNCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C15H15F2N3OS/c16-10-3-9-4-11(1-2-13(9)14(17)5-10)20-12(6-18-8-21)7-19-15(20)22/h3,5,7-8,11H,1-2,4,6H2,(H,18,21)(H,19,22)/t11-/m0/s1
InChIKeyVCWZTZJOSXAJFF-NSHDSACASA-N
MW323.37 g/mol
LogP2.80
Rot. Bonds4

About N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide

N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide (PubChem CID 15290001) has the molecular formula C15H15F2N3OS and a molecular weight of 323.37 g/mol. Its IUPAC name is N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide
PubChem CID15290001
Molecular FormulaC15H15F2N3OS
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide
SMILESO=CNCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C15H15F2N3OS/c16-10-3-9-4-11(1-2-13(9)14(17)5-10)20-12(6-18-8-21)7-19-15(20)22/h3,5,7-8,11H,1-2,4,6H2,(H,18,21)(H,19,22)/t11-/m0/s1
InChIKeyVCWZTZJOSXAJFF-NSHDSACASA-N
XLogP2.80
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide?
The IUPAC name of N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide (CID 15290001) is N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide.
What is the SMILES notation for N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide?
The canonical SMILES for N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide is O=CNCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide?
The InChIKey is VCWZTZJOSXAJFF-NSHDSACASA-N. The full InChI is InChI=1S/C15H15F2N3OS/c16-10-3-9-4-11(1-2-13(9)14(17)5-10)20-12(6-18-8-21)7-19-15(20)22/h3,5,7-8,11H,1-2,4,6H2,(H,18,21)(H,19,22)/t11-/m0/s1.
What are the key properties of N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide?
N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide has a molecular weight of 323.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2-sulfanylidene-1H-imidazol-4-yl]methyl]formamide is sourced from PubChem (CID 15290001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).