N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide

C17H23N3OS — CID 18629794

IUPACN-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide
SMILESCCCCCCCNC(=O)c1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C17H23N3OS/c1-2-3-4-5-6-11-18-16(21)14-7-9-15(10-8-14)20-13-12-19-17(20)22/h7-10,12-13H,2-6,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyMYAGKYWKBZVFFJ-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.24
Rot. Bonds8

About N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide

N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide (PubChem CID 18629794) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide.

Molecular Properties

Compound NameN-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide
PubChem CID18629794
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide
SMILESCCCCCCCNC(=O)c1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C17H23N3OS/c1-2-3-4-5-6-11-18-16(21)14-7-9-15(10-8-14)20-13-12-19-17(20)22/h7-10,12-13H,2-6,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyMYAGKYWKBZVFFJ-UHFFFAOYSA-N
XLogP4.24
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 15277871
CID 131885807
CID 131885807
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CID 126959756
4-(dimethylamino)-N-heptylbenzamide
CID 86046283
4-tert-butyl-N-nonylbenzamide
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N-decyl-4-sulfanylbenzamide
CID 107032455
4-bromo-N-hexadecylbenzamide
CID 54791037
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CID 44665422
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
N-dodecyl-1H-pyrrole-3-carboxamide
CID 175440908
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310

Frequently Asked Questions

What is the IUPAC name of N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide?
The IUPAC name of N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide (CID 18629794) is N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide.
What is the SMILES notation for N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide?
The canonical SMILES for N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide is CCCCCCCNC(=O)c1ccc(-n2cc[nH]c2=S)cc1.
What is the InChIKey of N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide?
The InChIKey is MYAGKYWKBZVFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-3-4-5-6-11-18-16(21)14-7-9-15(10-8-14)20-13-12-19-17(20)22/h7-10,12-13H,2-6,11H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide?
N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide has a molecular weight of 317.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide is sourced from PubChem (CID 18629794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).