azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

C16H19N3OS — CID 18108153

IUPACazepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCCCCC1
InChIInChI=1S/C16H19N3OS/c20-15(18-10-6-1-2-7-11-18)14-12-17-16(21)19(14)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2,(H,17,21)
InChIKeySXFBQCBWXGRSTN-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.55
Rot. Bonds2

About azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (PubChem CID 18108153) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
PubChem CID18108153
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Nameazepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCCCCC1
InChIInChI=1S/C16H19N3OS/c20-15(18-10-6-1-2-7-11-18)14-12-17-16(21)19(14)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2,(H,17,21)
InChIKeySXFBQCBWXGRSTN-UHFFFAOYSA-N
XLogP3.55
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylpiperazin-1-yl)-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 46652337
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 97033158
2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543453
[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 39581666
2,3-dihydroindol-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18165364
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 17485339
methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate
CID 55491513
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 34234262
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 24544575
[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31832296
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 102560081
N-(1-cyclopropylethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 71901610

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The IUPAC name of azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (CID 18108153) is azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.
What is the SMILES notation for azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The canonical SMILES for azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The InChIKey is SXFBQCBWXGRSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c20-15(18-10-6-1-2-7-11-18)14-12-17-16(21)19(14)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2,(H,17,21).
What are the key properties of azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone has a molecular weight of 301.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is sourced from PubChem (CID 18108153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).