N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide

C21H23NOS2 — CID 118259728

IUPACN-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(C2=CSCC2=S)cc1
InChIInChI=1S/C21H23NOS2/c23-20(17-3-1-16(2-4-17)18-11-25-12-19(18)24)22-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,11,13-15H,5-10,12H2,(H,22,23)
InChIKeyMWDLOWXYHUTLOW-UHFFFAOYSA-N
MW369.56 g/mol
LogP4.84
Rot. Bonds3

About N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide

N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide (PubChem CID 118259728) has the molecular formula C21H23NOS2 and a molecular weight of 369.56 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide
PubChem CID118259728
Molecular FormulaC21H23NOS2
Molecular Weight369.56 g/mol
Exact Mass369.12
IUPAC NameN-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(C2=CSCC2=S)cc1
InChIInChI=1S/C21H23NOS2/c23-20(17-3-1-16(2-4-17)18-11-25-12-19(18)24)22-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,11,13-15H,5-10,12H2,(H,22,23)
InChIKeyMWDLOWXYHUTLOW-UHFFFAOYSA-N
XLogP4.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
N-(1-adamantyl)-4-sulfanylbenzamide
CID 107019898
N-(1-adamantyl)-4-(aminomethyl)benzamide;hydrochloride
CID 119261555
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
N-(1-adamantyl)-4-(cyanomethyl)benzamide
CID 82178839
N-(1-adamantyl)-4-bromo-3-chlorobenzamide
CID 81295141
N-(1-adamantylcarbamoyl)-4-aminobenzamide
CID 108896053
1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide
CID 57309710
N-(1-adamantyl)-4-(piperidin-1-ylmethyl)benzamide
CID 41455586
[4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate
CID 118586680
N-(1-adamantyl)-6-oxo-1H-pyridine-2-carboxamide
CID 107261645

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide?
The IUPAC name of N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide (CID 118259728) is N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide.
What is the SMILES notation for N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide?
The canonical SMILES for N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(C2=CSCC2=S)cc1.
What is the InChIKey of N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide?
The InChIKey is MWDLOWXYHUTLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS2/c23-20(17-3-1-16(2-4-17)18-11-25-12-19(18)24)22-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,11,13-15H,5-10,12H2,(H,22,23).
What are the key properties of N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide?
N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide has a molecular weight of 369.56 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(4-sulfanylidenethiophen-3-yl)benzamide is sourced from PubChem (CID 118259728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).